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Showing metabocard for 2-Methoxybenzenethiol (HMDB0032571)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:33 UTC
Update Date2023-02-21 17:22:22 UTC
HMDB IDHMDB0032571
Secondary Accession Numbers
  • HMDB32571
Metabolite Identification
Common Name2-Methoxybenzenethiol
Description2-Methoxybenzenethiol, also known as 2-methoxy thiophenol or 2-mercaptoanisole, belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom. Based on a literature review very few articles have been published on 2-Methoxybenzenethiol.
Structure
Data?1677000142
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032571 (2-Methoxybenzenethiol)


  Mrv0541 05061306342D          

  9  9  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0032571 (2-Methoxybenzenethiol)

HMDB0032571
     RDKit          3D
2-Methoxybenzenethiol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5676   -0.5542    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    0.5147    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    0.2373    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -1.0135   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.3080   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   -0.3200   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781    0.9350   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    1.2240    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    2.8663    0.6761 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -1.4440    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -0.1939    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.8504   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -1.7846   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -2.3011   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -0.5280   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496    1.6971   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    2.8233    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0032571 (2-Methoxybenzenethiol)


  Mrv0541 05061306342D          

  9  9  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032571

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1S

> <INCHI_IDENTIFIER>
InChI=1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3

> <INCHI_KEY>
DSCJETUEDFKYGN-UHFFFAOYSA-N

> <FORMULA>
C7H8OS

> <MOLECULAR_WEIGHT>
140.203

> <EXACT_MASS>
140.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.683735511911753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxybenzene-1-thiol

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.90878173

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.114345717499192

> <JCHEM_PKA_STRONGEST_BASIC>
-4.857721588919449

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
40.531

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thioguaiacol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032571 (2-Methoxybenzenethiol)

HMDB0032571
     RDKit          3D
2-Methoxybenzenethiol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5676   -0.5542    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    0.5147    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    0.2373    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -1.0135   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.3080   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   -0.3200   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781    0.9350   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    1.2240    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    2.8663    0.6761 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -1.4440    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -0.1939    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.8504   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -1.7846   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -2.3011   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -0.5280   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496    1.6971   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    2.8233    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0032571 (2-Methoxybenzenethiol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7    8                                                  
CONECT    7    5    6    9                                                  
CONECT    8    1    6                                                       
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0032571 (2-Methoxybenzenethiol)

COMPND    HMDB0032571
HETATM    1  C1  UNL     1       2.568  -0.554   0.265  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.649   0.515   0.384  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.312   0.237   0.091  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.116  -1.014  -0.300  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.430  -1.308  -0.594  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.389  -0.320  -0.502  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.978   0.935  -0.114  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.662   1.224   0.180  1.00  0.00           C  
HETATM    9  S1  UNL     1      -0.197   2.866   0.676  1.00  0.00           S  
HETATM   10  H1  UNL     1       2.275  -1.444   0.844  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.583  -0.194   0.533  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.621  -0.850  -0.815  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.667  -1.785  -0.366  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.730  -2.301  -0.898  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.439  -0.528  -0.730  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.750   1.697  -0.048  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.016   2.823   1.394  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9
CONECT    9   17
END
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SMILES for HMDB0032571 (2-Methoxybenzenethiol)

COC1=CC=CC=C1S
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INCHI for HMDB0032571 (2-Methoxybenzenethiol)

InChI=1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methoxy-benzenethiolHMDB
2-MercaptoanisoleHMDB
2-Methoxy thiophenolHMDB
2-Methoxybenzenethiol, 9ciHMDB
2-MethoxythiophenolHMDB
O-Methoxy-benzenethiolHMDB
O-MethoxybenzenethiolHMDB
O-MethoxythiophenolHMDB
ThioguaiacolHMDB
2-MethoxybenzenethiolMeSH
Chemical FormulaC7H8OS
Average Molecular Weight140.203
Monoisotopic Molecular Weight140.029585568
IUPAC Name2-methoxybenzene-1-thiol
Traditional Namethioguaiacol
CAS Registry Number7217-59-6
SMILES
COC1=CC=CC=C1S
InChI Identifier
InChI=1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3
InChI KeyDSCJETUEDFKYGN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
KingdomOrganic compounds
Super ClassBenzenoids
ClassThiophenols
Sub ClassNot Available
Direct ParentThiophenols
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Thiophenol
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Arylthiol
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point99.00 °C. @ 8.00 mm HgThe Good Scents Company Information System
Water Solubility362.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.235 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.95 g/LALOGPS
logP2.34ALOGPS
logP1.91ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)6.11ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.53 m³·mol⁻¹ChemAxon
Polarizability14.68 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.25931661259
DarkChem[M-H]-126.74531661259
DeepCCS[M+H]+127.1630932474
DeepCCS[M-H]-125.00230932474
DeepCCS[M-2H]-161.09330932474
DeepCCS[M+Na]+135.8330932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+122.532859911
AllCCS[M+NH4]+131.632859911
AllCCS[M+Na]+132.832859911
AllCCS[M-H]-124.432859911
AllCCS[M+Na-2H]-126.532859911
AllCCS[M+HCOO]-128.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.22 minutes32390414
Predicted by Siyang on May 30, 202211.6097 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.19 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid41.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1564.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid413.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid144.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid262.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid140.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid415.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid465.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)147.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid955.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid344.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1101.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid301.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid375.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate495.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA349.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water109.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethoxybenzenethiolCOC1=CC=CC=C1S1850.4Standard polar33892256
2-MethoxybenzenethiolCOC1=CC=CC=C1S1139.8Standard non polar33892256
2-MethoxybenzenethiolCOC1=CC=CC=C1S1214.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methoxybenzenethiol,1TMS,isomer #1COC1=CC=CC=C1S[Si](C)(C)C1427.3Semi standard non polar33892256
2-Methoxybenzenethiol,1TMS,isomer #1COC1=CC=CC=C1S[Si](C)(C)C1308.1Standard non polar33892256
2-Methoxybenzenethiol,1TBDMS,isomer #1COC1=CC=CC=C1S[Si](C)(C)C(C)(C)C1666.8Semi standard non polar33892256
2-Methoxybenzenethiol,1TBDMS,isomer #1COC1=CC=CC=C1S[Si](C)(C)C(C)(C)C1531.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxybenzenethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-002p-9800000000-9c5acb0a416e5a1d7fcd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxybenzenethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxybenzenethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzenethiol 10V, Positive-QTOFsplash10-0006-0900000000-8aa2c359a2e6758bc1fc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzenethiol 20V, Positive-QTOFsplash10-0006-2900000000-8e3df121603b4058cfb62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzenethiol 40V, Positive-QTOFsplash10-000x-9000000000-b38b10bafb11838890ce2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzenethiol 10V, Negative-QTOFsplash10-000i-0900000000-47ec363f9be695f4402c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzenethiol 20V, Negative-QTOFsplash10-000i-1900000000-f425f0d3c4109245aa3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzenethiol 40V, Negative-QTOFsplash10-00dl-9600000000-f414cdec77a19e6ea3da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzenethiol 10V, Positive-QTOFsplash10-0a4l-0900000000-d1bbc476ace6e7f3d7fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzenethiol 20V, Positive-QTOFsplash10-052f-9600000000-79dd7870331b799f447d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzenethiol 40V, Positive-QTOFsplash10-0udi-9000000000-76d7b852fbd972b503732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzenethiol 10V, Negative-QTOFsplash10-000i-0900000000-b218bfe9d9f05c2637f92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzenethiol 20V, Negative-QTOFsplash10-000i-1900000000-4f455446fbad5078d7a42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzenethiol 40V, Negative-QTOFsplash10-053r-9400000000-2cf2da14edf084c5fb3f2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010506
KNApSAcK IDNot Available
Chemspider ID22107
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23642
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1046461
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .