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Showing Compound 2-(Methylthio)phenol (FDB021197)

Record Information
Version1.0
Creation date2010-04-08 22:15:32 UTC
Update date2019-11-26 03:20:02 UTC
Primary IDFDB021197
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(Methylthio)phenol
Description2-(Methylthio)phenol belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 2-(Methylthio)phenol is an egg, garlic, and meaty tasting compound. 2-(Methylthio)phenol has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-(methylthio)phenol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-(Methylthio)phenol.
CAS Number1073-29-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-(methylthio)PhenolChEMBL
2-MethylsulphanylphenolGenerator, HMDB
1-Hydroxy-2-methylmercaptobenzeneHMDB
2-(methylmercapto)PhenolHMDB
2-(Methylsulfanyl)phenolHMDB
2-(methylthio)-PhenolHMDB
2-(methylthio)Phenol, 9ciHMDB
2-HydroxythioanisoleHMDB
2-MethylmercaptophenolHMDB
2-Methylsulfanyl-phenolHMDB
FEMA 3210HMDB
Methyl (2-hydroxyphenyl) sulfideHMDB
O-(methylthio)-PhenolHMDB
O-(methylthio)PhenolHMDB
O-HydroxythioanisoleHMDB
Phenol, O-(methylthio)- (8ci)HMDB
2-(Methylsulphanyl)phenolGenerator
(methylthio)phenol, o-biospider
2-(Methylmercapto)phenolbiospider
2-(Methylthio)phenol, 9CIdb_source
2-methylsulfanyl-phenolbiospider
Hydroxythioanisole, o-biospider
O-(methylthio)phenolbiospider
O-hydroxythioanisolebiospider
Phenol, 2-(methylthio)-biospider
Phenol, o-(methylthio)-biospider
Phenol, o-(methylthio)- (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility4.79 g/LALOGPS
logP1.76ALOGPS
logP2.3ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.22ChemAxon
pKa (Strongest Basic)-5.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.8 m³·mol⁻¹ChemAxon
Polarizability14.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H8OS
IUPAC name2-(methylsulfanyl)phenol
InChI IdentifierInChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
InChI KeySOOARYARZPXNAL-UHFFFAOYSA-N
Isomeric SMILESCSC1=CC=CC=C1O
Average Molecular Weight140.203
Monoisotopic Molecular Weight140.029585568
Classification
Description Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentAryl thioethers
Alternative Parents
Substituents
  • Aryl thioether
  • Thiophenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkylarylthioether
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 59.97%; H 5.75%; O 11.41%; S 22.87%DFC
Melting PointNot Available
Boiling PointBp22 104-106°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd2525 1.17DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-(Methylthio)phenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-4900000000-9df9e3b47559bc3e109eSpectrum
Predicted GC-MS2-(Methylthio)phenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-022a-6910000000-f26079acf8aa99890f4fSpectrum
Predicted GC-MS2-(Methylthio)phenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Methylthio)phenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-8716e65251cb82b4a74c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-3900000000-e5f23b55db1dcb6253272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-4663500751fdcc793b022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2900000000-1417b59e5871cf0646362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-7900000000-13ded1ee88593bfd046d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-3000f103cdff6e05e0ca2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-b218bfe9d9f05c2637f92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-8900000000-3694fefcea53e5916ec12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-800bea25b39657bb46db2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-513995764a1a56c09c632021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9400000000-0e97d57a749a3da8c5952021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gvk-9000000000-5872fbab66ef76c037472021-09-24View Spectrum
NMRNot Available
ChemSpider ID55201
ChEMBL IDCHEMBL225343
KEGG Compound IDNot Available
Pubchem Compound ID61261
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41281
CRC / DFC (Dictionary of Food Compounds) IDHFV24-Q:NMZ41-Y
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035511
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
egg
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference