Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:05:42 UTC
Update date2018-05-28 23:11:03 UTC
Primary IDFDB003208
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthanethioic acid
DescriptionIt is used as a food additive .
CAS Number507-09-5
Structure
Thumb
Synonyms
SynonymSource
Acetyl mercaptanChEBI
CH3COSHChEBI
Thioacetic acidChEBI
Thioacetic S-acidChEBI
ThioacetateGenerator
Ethanethioic O-acidHMDB
Ethanethiolic acidHMDB
Methanecarbothiolic acidHMDB
Schiff'S reagentHMDB
Thiacetic acidHMDB
Thio-acetic acidHMDB
Thioacetate estersHMDB
Thiolacetic acidHMDB
Thiolacetic acid?HMDB
Thionoacetic acidHMDB
Thioacetic acid, potassium saltMeSH
Thioacetic acid, sodium saltMeSH
Acetic acid, thio-biospider
Ethanethioic o-acidbiospider
Ethanethioic s-acidbiospider
Schiff's reagentbiospider
Thioacetic acid [UN2436] [Flammable liquid]biospider
Thioacetic s-acidbiospider
Predicted Properties
PropertyValueSource
Water Solubility17.2 g/LALOGPS
logP0.78ALOGPS
logP0.29ChemAxon
logS-0.65ALOGPS
pKa (Strongest Acidic)0.62ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.06 m³·mol⁻¹ChemAxon
Polarizability7.25 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC2H4OS
IUPAC nameethanethioic S-acid
InChI IdentifierInChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)
InChI KeyDUYAAUVXQSMXQP-UHFFFAOYSA-N
Isomeric SMILESCC(S)=O
Average Molecular Weight76.118
Monoisotopic Molecular Weight75.99828544
Classification
Description belongs to the class of organic compounds known as carbothioic s-acids. These are organic acids with the general formula RCS-OH (R=H, organic group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarbothioic S-acids
Sub ClassNot Available
Direct ParentCarbothioic S-acids
Alternative Parents
Substituents
  • Carbothioic s-acid
  • Carbodithioic acid
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 31.56%; H 5.30%; O 21.02%; S 42.13%DFC
Melting PointMp ?17°DFC
Boiling PointBp 93°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa 3.33 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 1.07DFC
Refractive Indexn20D 1.4630DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-06248445f56db7f10761View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-9edb1da91d26c472db74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-d7b964960a1c1e4be5c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-2aed74d00cb791bf0dccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-9000000000-3cb2ccfaeee23177c1c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-bdd638bc137bd61d2bc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0596-9000000000-5bd7f1b88de4d4ef9be8View in MoNA
ChemSpider ID10052
ChEMBL IDNot Available
KEGG Compound IDC01857
Pubchem Compound ID10484
Pubchem Substance IDNot Available
ChEBI ID16555
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31188
CRC / DFC (Dictionary of Food Compounds) IDCTB66-Z:CTB66-Z
EAFUS ID3660
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1107971
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
cooked
  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.
meaty
  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