Record Information
Version1.0
Creation date2010-04-08 22:07:56 UTC
Update date2015-07-20 22:18:44 UTC
Primary IDFDB008122
Secondary Accession Numbers
  • FDB009398
Chemical Information
FooDB NameEthyl 2-mercaptopropanoate
DescriptionFlavouring ingredient
CAS Number66707-26-4
Structure
Thumb
Synonyms
SynonymSource
Ethyl 2-mercaptopropionic acidGenerator
Diethyl methyl(3-oxocyclohexyl)malonateHMDB
Ethyl 2-sulfanylpropanoic acidGenerator
Ethyl 2-sulphanylpropanoateGenerator
Ethyl 2-sulphanylpropanoic acidGenerator
Ethyl (±)-2-mercaptopropanoatemanual
Ethyl 2-mercaptopropanoatemanual
Ethyl 2-mercaptopropionatebiospider
FEMA 3279db_source
Predicted Properties
PropertyValueSource
Water Solubility5.87 g/LALOGPS
logP1.61ALOGPS
logP1.07ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.23ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.48 m³·mol⁻¹ChemAxon
Polarizability13.87 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H10O2S
IUPAC nameethyl 2-sulfanylpropanoate
InChI IdentifierInChI=1S/C5H10O2S/c1-3-7-5(6)4(2)8/h4,8H,3H2,1-2H3
InChI KeyLXXNWCFBZHKFPT-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)C(C)S
Average Molecular Weight134.197
Monoisotopic Molecular Weight134.040150254
Classification
Description belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 44.75%; H 7.51%; O 23.84%; S 23.89%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
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 IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDCH51-R:DCH60-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference