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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:33 UTC
Update Date2021-10-13 06:24:37 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?1563862277
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
Disposition

Biological location

Source

Route of exposure

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
logP10(2.34) g/LALOGPS
logP10(1.91) g/LChemAxon
logS10(-2.2) g/LALOGPS
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

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
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.. .