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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:44:41 UTC
Update Date2019-07-23 06:24:00 UTC
HMDB IDHMDB0037493
Secondary Accession Numbers
  • HMDB37493
Metabolite Identification
Common NameS-2-Propenyl propanethioate
DescriptionS-2-Propenyl propanethioate, also known as allyl thiopropionate or fema 3329, belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S). S-2-Propenyl propanethioate is an extremely weak basic (essentially neutral) compound (based on its pKa). S-2-Propenyl propanethioate is a sweet, fresh, and garlic tasting compound. Outside of the human body,.
Structure
Data?1563863040
Synonyms
ValueSource
S-2-Propenyl propanethioic acidGenerator
Allyl thiopropionateHMDB
FEMA 3329HMDB
Propanethioic acid, S-2-propenyl esterHMDB
S-Allyl propanethioateHMDB
S-Allyl thiopropionateHMDB
Thioacrylic propionateHMDB
1-(Prop-2-en-1-ylsulphanyl)propan-1-oneGenerator
Chemical FormulaC6H10OS
Average Molecular Weight130.208
Monoisotopic Molecular Weight130.045235632
IUPAC Name1-(prop-2-en-1-ylsulfanyl)propan-1-one
Traditional Name1-(prop-2-en-1-ylsulfanyl)propan-1-one
CAS Registry Number41820-22-8
SMILES
CCC(=O)SCC=C
InChI Identifier
InChI=1S/C6H10OS/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
InChI KeyGKRISGLFPMFKSX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassThiocarboxylic acids and derivatives
Sub ClassThioesters
Direct ParentThioesters
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.49 g/LALOGPS
logP1.72ALOGPS
logP2.01ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.55 m³·mol⁻¹ChemAxon
Polarizability14.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-1087e4c8476963e6fa9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-009x-9400000000-6c875c5c4c3427660cdbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9100000000-b5bb14cd3b6c039c4e04Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-9e6f46f4f60e49e61a6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00b9-9500000000-5c9732702b6bac29b968Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9200000000-10dc808c6a93063d2902Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-9000000000-676fbdb0088559178c0fSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016568
KNApSAcK IDNot Available
Chemspider ID55843
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61995
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .