Hmdb loader

Showing metabocard for 2-Methylbenzenethiol (HMDB0029634)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:41 UTC
Update Date2023-02-21 17:18:53 UTC
HMDB IDHMDB0029634
Secondary Accession Numbers
  • HMDB29634
Metabolite Identification
Common Name2-Methylbenzenethiol
Description2-Methylbenzenethiol 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. 2-Methylbenzenethiol is an egg, garlic, and meaty tasting compound. Based on a literature review very few articles have been published on 2-Methylbenzenethiol.
Structure
Data?1676999933
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029634 (2-Methylbenzenethiol)


  Mrv0541 02241217452D          

  8  8  0  0  0  0            999 V2000
    1.0717    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029634 (2-Methylbenzenethiol)

HMDB0029634
     RDKit          3D
2-Methylbenzenethiol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.9228   -0.8527    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966   -0.4554    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -1.2606    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -0.8631    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    0.4081   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    1.2302   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    0.8181   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    1.9204   -0.8753 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   -1.5901    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -1.2727   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    0.0135    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -2.2624    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -1.5055    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.7547   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    2.2401   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    2.6774    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
M  END
Download

3D SDF for HMDB0029634 (2-Methylbenzenethiol)


  Mrv0541 02241217452D          

  8  8  0  0  0  0            999 V2000
    1.0717    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029634

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(S)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

> <INCHI_KEY>
LXUNZSDDXMPKLP-UHFFFAOYSA-N

> <FORMULA>
C7H8S

> <MOLECULAR_WEIGHT>
124.203

> <EXACT_MASS>
124.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.886572843078477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbenzene-1-thiol

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.579874385

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.783131872653404

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
39.109

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbenzenethiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029634 (2-Methylbenzenethiol)

HMDB0029634
     RDKit          3D
2-Methylbenzenethiol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.9228   -0.8527    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966   -0.4554    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -1.2606    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -0.8631    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    0.4081   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    1.2302   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    0.8181   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    1.9204   -0.8753 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   -1.5901    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -1.2727   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    0.0135    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -2.2624    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -1.5055    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.7547   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    2.2401   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    2.6774    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
M  END
Download

PDB for HMDB0029634 (2-Methylbenzenethiol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.001   1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.666   0.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.669   1.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001   0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -0.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.669  -1.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.666  -0.769   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       2.001  -1.539   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
Download

3D PDB for HMDB0029634 (2-Methylbenzenethiol)

COMPND    HMDB0029634
HETATM    1  C1  UNL     1      -1.923  -0.853   0.126  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.497  -0.455   0.051  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.550  -1.261   0.399  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.873  -0.863   0.318  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.156   0.408  -0.135  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.090   1.230  -0.491  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.221   0.818  -0.404  1.00  0.00           C  
HETATM    8  S1  UNL     1      -1.545   1.920  -0.875  1.00  0.00           S  
HETATM    9  H1  UNL     1      -2.106  -1.590   0.943  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.300  -1.273  -0.836  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.574   0.013   0.352  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.323  -2.262   0.756  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.673  -1.505   0.594  1.00  0.00           H  
HETATM   14  H6  UNL     1       3.170   0.755  -0.212  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.258   2.240  -0.854  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.927   2.677   0.269  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    7
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8
CONECT    8   16
END
Download

SMILES for HMDB0029634 (2-Methylbenzenethiol)

CC1=C(S)C=CC=C1
Download

INCHI for HMDB0029634 (2-Methylbenzenethiol)

InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-mercapto-TolueneHMDB
2-Methyl-benzenethiolHMDB
2-MethylphenylthiolHMDB
2-MethylthiophenolHMDB
2-ThiocresolHMDB
2-ToluenethiolHMDB
FEMA 3240HMDB
O-MercaptotolueneHMDB
O-MethylbenzenethiolHMDB
O-MethylthiophenolHMDB
O-ThiocresolHMDB
O-ToluenethiolHMDB
O-Toluenethiol, 8ciHMDB
O-Tolyl mercaptanHMDB
O-TolylmercaptanHMDB
O-TolylthiolHMDB
Toluene-2-thiolHMDB
Chemical FormulaC7H8S
Average Molecular Weight124.203
Monoisotopic Molecular Weight124.034670946
IUPAC Name2-methylbenzene-1-thiol
Traditional Name2-methylbenzenethiol
CAS Registry Number137-06-4
SMILES
CC1=C(S)C=CC=C1
InChI Identifier
InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
InChI KeyLXUNZSDDXMPKLP-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
  • Thiophenol
  • Toluene
  • Monocyclic benzene moiety
  • Arylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point15 °CNot Available
Boiling Point194.00 to 196.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility167.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.870 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.35 g/LALOGPS
logP2.74ALOGPS
logP2.58ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)6.78ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.11 m³·mol⁻¹ChemAxon
Polarizability13.89 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]+123.16531661259
DarkChem[M-H]-120.98931661259
DeepCCS[M+H]+125.77130932474
DeepCCS[M-H]-122.78130932474
DeepCCS[M-2H]-159.54430932474
DeepCCS[M+Na]+134.45230932474
AllCCS[M+H]+120.632859911
AllCCS[M+H-H2O]+115.632859911
AllCCS[M+NH4]+125.232859911
AllCCS[M+Na]+126.532859911
AllCCS[M-H]-118.632859911
AllCCS[M+Na-2H]-121.132859911
AllCCS[M+HCOO]-123.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethylbenzenethiolCC1=C(S)C=CC=C11600.8Standard polar33892256
2-MethylbenzenethiolCC1=C(S)C=CC=C11045.1Standard non polar33892256
2-MethylbenzenethiolCC1=C(S)C=CC=C11075.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methylbenzenethiol,1TMS,isomer #1CC1=CC=CC=C1S[Si](C)(C)C1303.5Semi standard non polar33892256
2-Methylbenzenethiol,1TMS,isomer #1CC1=CC=CC=C1S[Si](C)(C)C1225.8Standard non polar33892256
2-Methylbenzenethiol,1TBDMS,isomer #1CC1=CC=CC=C1S[Si](C)(C)C(C)(C)C1548.4Semi standard non polar33892256
2-Methylbenzenethiol,1TBDMS,isomer #1CC1=CC=CC=C1S[Si](C)(C)C(C)(C)C1452.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbenzenethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9500000000-42c0db92043b36dd0db82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbenzenethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbenzenethiol 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-Methylbenzenethiol 10V, Positive-QTOFsplash10-004i-0900000000-3b29c55bbea0764beabf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzenethiol 20V, Positive-QTOFsplash10-004i-3900000000-18ba2e638a0aa2cc44352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzenethiol 40V, Positive-QTOFsplash10-0ufr-9000000000-0fc8c7434c9a46b11bce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzenethiol 10V, Negative-QTOFsplash10-00di-0900000000-842787de65332c2ddc0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzenethiol 20V, Negative-QTOFsplash10-00di-1900000000-9bf6eabb2679c9af8e182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzenethiol 40V, Negative-QTOFsplash10-00di-5900000000-f1075b664c056046386b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzenethiol 10V, Negative-QTOFsplash10-00di-0900000000-56c97b9074caec5428fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzenethiol 20V, Negative-QTOFsplash10-00di-2900000000-4007f01cdfce543768632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzenethiol 40V, Negative-QTOFsplash10-05ai-9100000000-18340849fc059f961c9a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzenethiol 10V, Positive-QTOFsplash10-002f-9500000000-15dc0d9a813ca8907d912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzenethiol 20V, Positive-QTOFsplash10-0006-9000000000-f2efaf30c8d5b3e0f7052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzenethiol 40V, Positive-QTOFsplash10-00kf-9000000000-34490584eadb7b301d242021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB000804
KNApSAcK IDC00057039
Chemspider ID21105999
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8712
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1020261
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.. .