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Showing metabocard for Tetrahydro-2-methyl-2-thiophenethiol (HMDB0039789)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:19:41 UTC
Update Date2023-02-21 17:27:09 UTC
HMDB IDHMDB0039789
Secondary Accession Numbers
  • HMDB39789
Metabolite Identification
Common NameTetrahydro-2-methyl-2-thiophenethiol
DescriptionTetrahydro-2-methyl-2-thiophenethiol belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. Based on a literature review very few articles have been published on Tetrahydro-2-methyl-2-thiophenethiol.
Structure
Data?1677000429
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039789 (Tetrahydro-2-methyl-2-thiophenethiol)


  Mrv0541 05061311242D          

  7  7  0  0  0  0            999 V2000
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for HMDB0039789 (Tetrahydro-2-methyl-2-thiophenethiol)

HMDB0039789
     RDKit          3D
Tetrahydro-2-methyl-2-thiophenethiol
 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2844   -1.5006    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -0.0540    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    1.0042    0.4210 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060    0.3668    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -0.0064    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    0.6409   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    0.3608   -1.6269 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -1.6088   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -1.9029    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -2.1252   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    2.1969   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    1.4537    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -0.1116    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -1.0726    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074    0.4898    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    0.1521   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    1.7168   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
M  END
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3D SDF for HMDB0039789 (Tetrahydro-2-methyl-2-thiophenethiol)


  Mrv0541 05061311242D          

  7  7  0  0  0  0            999 V2000
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039789

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(S)CCCS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10S2/c1-5(6)3-2-4-7-5/h6H,2-4H2,1H3

> <INCHI_KEY>
SVPXVYCUWKYTRA-UHFFFAOYSA-N

> <FORMULA>
C5H10S2

> <MOLECULAR_WEIGHT>
134.263

> <EXACT_MASS>
134.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.704780880288414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylthiolane-2-thiol

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.9132158963333328

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.456955430043195

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.9186

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylthiolane-2-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039789 (Tetrahydro-2-methyl-2-thiophenethiol)

HMDB0039789
     RDKit          3D
Tetrahydro-2-methyl-2-thiophenethiol
 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2844   -1.5006    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -0.0540    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    1.0042    0.4210 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060    0.3668    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -0.0064    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    0.6409   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    0.3608   -1.6269 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -1.6088   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -1.9029    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -2.1252   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    2.1969   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    1.4537    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -0.1116    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -1.0726    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074    0.4898    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    0.1521   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    1.7168   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
M  END
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PDB for HMDB0039789 (Tetrahydro-2-methyl-2-thiophenethiol)

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       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       2.090   3.224   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    1    3    6    7                                             
CONECT    6    5                                                            
CONECT    7    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0039789 (Tetrahydro-2-methyl-2-thiophenethiol)

COMPND    HMDB0039789
HETATM    1  C1  UNL     1       1.284  -1.501   0.131  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.943  -0.054   0.036  1.00  0.00           C  
HETATM    3  S1  UNL     1       2.359   1.004   0.421  1.00  0.00           S  
HETATM    4  C3  UNL     1      -0.206   0.367   0.909  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.484  -0.006   0.217  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.464   0.641  -1.150  1.00  0.00           C  
HETATM    7  S2  UNL     1       0.287   0.361  -1.627  1.00  0.00           S  
HETATM    8  H1  UNL     1       2.361  -1.609  -0.187  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.214  -1.903   1.163  1.00  0.00           H  
HETATM   10  H3  UNL     1       0.697  -2.125  -0.567  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.198   2.197  -0.326  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.156   1.454   1.056  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.204  -0.112   1.894  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.685  -1.073   0.197  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.307   0.490   0.774  1.00  0.00           H  
HETATM   16  H9  UNL     1      -2.148   0.152  -1.843  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.688   1.717  -1.097  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4    7
CONECT    3   11
CONECT    4    5   12   13
CONECT    5    6   14   15
CONECT    6    7   16   17
END
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SMILES for HMDB0039789 (Tetrahydro-2-methyl-2-thiophenethiol)

CC1(S)CCCS1
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INCHI for HMDB0039789 (Tetrahydro-2-methyl-2-thiophenethiol)

InChI=1S/C5H10S2/c1-5(6)3-2-4-7-5/h6H,2-4H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-mercapto-2-MethyltetrahydrothiopheneHMDB
Chemical FormulaC5H10S2
Average Molecular Weight134.263
Monoisotopic Molecular Weight134.0223917
IUPAC Name2-methylthiolane-2-thiol
Traditional Name2-methylthiolane-2-thiol
CAS Registry Number62308-60-5
SMILES
CC1(S)CCCS1
InChI Identifier
InChI=1S/C5H10S2/c1-5(6)3-2-4-7-5/h6H,2-4H2,1H3
InChI KeySVPXVYCUWKYTRA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiolanes
Sub ClassNot Available
Direct ParentThiolanes
Alternative Parents
Substituents
  • Thiolane
  • Dialkylthioether
  • Thioether
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility347.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP2.19ALOGPS
logP1.91ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.92 m³·mol⁻¹ChemAxon
Polarizability14.7 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]+127.09831661259
DarkChem[M-H]-122.22231661259
DeepCCS[M+H]+131.3830932474
DeepCCS[M-H]-129.30130932474
DeepCCS[M-2H]-164.96330932474
DeepCCS[M+Na]+139.68830932474
AllCCS[M+H]+123.532859911
AllCCS[M+H-H2O]+118.932859911
AllCCS[M+NH4]+127.832859911
AllCCS[M+Na]+129.032859911
AllCCS[M-H]-133.832859911
AllCCS[M+Na-2H]-137.032859911
AllCCS[M+HCOO]-140.632859911

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, 2022.3.01 minutes32390414
Predicted by Siyang on May 30, 202215.2413 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.79 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1778.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid488.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid173.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid335.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid221.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid480.7 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 Acid585.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)255.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1065.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid336.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1066.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid376.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid359.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate502.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA483.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water98.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tetrahydro-2-methyl-2-thiophenethiolCC1(S)CCCS11584.9Standard polar33892256
Tetrahydro-2-methyl-2-thiophenethiolCC1(S)CCCS11012.1Standard non polar33892256
Tetrahydro-2-methyl-2-thiophenethiolCC1(S)CCCS11067.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tetrahydro-2-methyl-2-thiophenethiol,1TMS,isomer #1CC1(S[Si](C)(C)C)CCCS11297.0Semi standard non polar33892256
Tetrahydro-2-methyl-2-thiophenethiol,1TMS,isomer #1CC1(S[Si](C)(C)C)CCCS11227.6Standard non polar33892256
Tetrahydro-2-methyl-2-thiophenethiol,1TBDMS,isomer #1CC1(S[Si](C)(C)C(C)(C)C)CCCS11559.2Semi standard non polar33892256
Tetrahydro-2-methyl-2-thiophenethiol,1TBDMS,isomer #1CC1(S[Si](C)(C)C(C)(C)C)CCCS11472.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tetrahydro-2-methyl-2-thiophenethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f7o-9500000000-e598af90e96653a42b082017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrahydro-2-methyl-2-thiophenethiol 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 - Tetrahydro-2-methyl-2-thiophenethiol 10V, Positive-QTOFsplash10-000i-0900000000-bd29f21fc924b1a9ef352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-2-thiophenethiol 20V, Positive-QTOFsplash10-0f79-4900000000-a50e55d758a3526a42012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-2-thiophenethiol 40V, Positive-QTOFsplash10-0a4i-9000000000-eb639b3cb41f4c6d1d382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-2-thiophenethiol 10V, Negative-QTOFsplash10-001j-9600000000-403c405a17d2089b6a992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-2-thiophenethiol 20V, Negative-QTOFsplash10-053s-9400000000-860e0808fbc9095b2e8a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-2-thiophenethiol 40V, Negative-QTOFsplash10-0006-9000000000-6383dda04ecf526fd6cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-2-thiophenethiol 10V, Positive-QTOFsplash10-0f79-1900000000-a67effa672e1d5e9c0fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-2-thiophenethiol 20V, Positive-QTOFsplash10-0uk9-9500000000-25a252e03092273eb44e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-2-thiophenethiol 40V, Positive-QTOFsplash10-0a4i-9200000000-17122cc143043fa9dad72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-2-thiophenethiol 10V, Negative-QTOFsplash10-001i-0900000000-8253c37b254e05d8da342021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-2-thiophenethiol 20V, Negative-QTOFsplash10-001i-4900000000-81d426b27342cb24f3bc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-2-thiophenethiol 40V, Negative-QTOFsplash10-001i-9700000000-f149f6752d5befd762142021-09-25Wishart 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 IDFDB019439
KNApSAcK IDNot Available
Chemspider ID458726
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526190
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1880321
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.. .