Record Information
Version1.0
Creation date2010-04-08 22:15:35 UTC
Update date2018-05-29 01:50:30 UTC
Primary IDFDB021284
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethylbenzenethiol
Description2-Ethylbenzenethiol, also known as 2-ethylthiophenol or fema 3345, 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-Ethylbenzenethiol is a very weakly acidic compound (based on its pKa). 2-Ethylbenzenethiol is a roasted and sulfurous tasting compound.
CAS Number4500-58-7
Structure
Thumb
Synonyms
SynonymSource
2-Ethyl-benzenethiolHMDB
2-EthylthiophenolHMDB
FEMA 3345HMDB
O-EthylthiophenolHMDB
Benzenethiol, 2-ethyl-biospider
O-ethylthiophenolbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.49ALOGPS
logP3.02ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)6.81ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.71 m³·mol⁻¹ChemAxon
Polarizability15.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H10S
IUPAC name2-ethylbenzene-1-thiol
InChI IdentifierInChI=1S/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
InChI KeyABROBCBIIWHVNS-UHFFFAOYSA-N
Isomeric SMILESCCC1=CC=CC=C1S
Average Molecular Weight138.23
Monoisotopic Molecular Weight138.05032101
Classification
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
  • Monocyclic benzene moiety
  • Arylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.51%; H 7.29%; S 23.20%DFC
Melting PointNot Available
Boiling PointBp 203-205° (210°)DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.04DFC
Refractive Indexn20D 1.5700DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00dr-6900000000-5ca6519b93f580983b8aSpectrum
Predicted GC-MS2-Ethylbenzenethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-6900000000-5ca6519b93f580983b8aSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-19845c1a81a280936556Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-4b1ab9ddeb9f2da803aaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-9000000000-1d3b9bdceaf24c58eaa6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-0900000000-266763514adf728b978aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-0900000000-70a4dbf80cb2d4c6e517Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-8900000000-b39cf14c16b9b927e194Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-0bb840c6fbceb35b8790Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9600000000-abc3c67c49da38f6b70cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00or-9200000000-75b99bf5bb9d7b5db411Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udr-0900000000-313cb0c8e642829edb24Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f80-3900000000-bfd215966cd5417ac27cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-a4d1e84c1592cbd1c76dSpectrum
NMR
TypeDescriptionView
ChemSpider ID2964605
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID3734338
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41361
CRC / DFC (Dictionary of Food Compounds) IDNQF28-F:NQF28-F
EAFUS ID1312
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1023201
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
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  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