Record Information
Version1.0
Creation date2010-04-08 22:08:32 UTC
Update date2018-05-28 23:22:58 UTC
Primary IDFDB009365
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthanethiol
DescriptionEthanethiol, also known as ethyl-mercaptan or ethanethiol sodium salt, is a member of the class of compounds known as alkylthiols. Alkylthiols are organic compounds containing the thiol functional group linked to an alkyl chain. Ethanethiol is soluble (in water) and a very weakly acidic compound (based on its pKa). Ethanethiol is a fruity and sulfurous tasting compound found in potato, which makes ethanethiol a potential biomarker for the consumption of this food product. Ethanethiol may be a unique S.cerevisiae (yeast) metabolite. Ethanethiol, commonly known as ethyl mercaptan, is a clear liquid with a distinct odor. It is an organosulfur compound with the formula CH3CH2SH. Abbreviated EtSH, it consists of an ethyl group (Et), CH3CH2, attached to a thiol group, SH. Its structure parallels that of ethanol, but with sulfur in place of oxygen. The odor of EtSH is infamous. Ethanethiol is more volatile than ethanol due to a diminished ability to engage in hydrogen bonding. Ethanethiol is toxic. It occurs naturally as a minor component of petroleum, and may be added to otherwise odorless gaseous products such as liquefied petroleum gas (LPG) to help warn of gas leaks. At these concentrations, ethanethiol is not harmful .
CAS Number75-08-1
Structure
Thumb
Synonyms
SynonymSource
Ethyl-mercaptanMetaCyc
Ethanethiol silver salt (+2)MeSH
Ethanethiol sodium saltMeSH
Ethyl mercaptanMeSH
1-ethylthiolbiospider
1-Mercaptoethanebiospider
811-50-7 (mercury(+2) salt)biospider
Aethanethiolbiospider
Aethanethiol (german)biospider
Aethylmercaptanbiospider
Aethylmercaptan (german)biospider
C2H5SHbiospider
Etantiolobiospider
Ethaanthiolbiospider
Ethanethiol (ethyl mercaptan)biospider
Ethanethiol, sodium saltbiospider
Ethyl hydrosulfidebiospider
Ethyl mercaptan [UN2363] [Flammable liquid]biospider
Ethyl sulfhydratebiospider
Ethyl thioalcoholbiospider
Ethylmercaptaanbiospider
Ethylmerkaptanbiospider
Etilmercaptanobiospider
LPG ethyl mercaptan 1010biospider
Mercaptan C2biospider
Mercaptoethanebiospider
Methanethiolbiospider
Quadrapure(TM) bis(ethyl mercaptan)biospider
Quadrapure(TM) detbiospider
SCCbiospider
Thioethanolbiospider
Thioethyl alcoholbiospider
Thioethyl groupbiospider
Predicted Properties
PropertyValueSource
Water Solubility10.5 g/LALOGPS
logP1.14ALOGPS
logP1.09ChemAxon
logS-0.77ALOGPS
pKa (Strongest Acidic)10.23ChemAxon
pKa (Strongest Basic)-9.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.04 m³·mol⁻¹ChemAxon
Polarizability7.25 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC2H6S
IUPAC nameethanethiol
InChI IdentifierInChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3
InChI KeyDNJIEGIFACGWOD-UHFFFAOYSA-N
Isomeric SMILESCCS
Average Molecular Weight62.134
Monoisotopic Molecular Weight62.019020882
Classification
Description belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-147.8 oC
Boiling PointNot Available
Experimental Water Solubility15.6 mg/mL at 25 oCWAKITA,K et al. (1986)
Experimental logPNot Available
Experimental pKa10.6
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6343
Pubchem Substance IDNot Available
ChEBI ID38625
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1121
Dr. Duke IDETHANETHIOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1242961
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.
fruity
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).