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Showing Compound S-Methyl propanethioate (FDB003212)

Record Information
Version1.0
Creation date2010-04-08 22:05:42 UTC
Update date2015-07-20 21:52:01 UTC
Primary IDFDB003212
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameS-Methyl propanethioate
DescriptionS-Methyl propanethioate 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-Methyl propanethioate is an alliaceous, dairy, and milky tasting compound. Based on a literature review very few articles have been published on S-Methyl propanethioate.
CAS Number5925-75-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
S-Methyl propanethioic acidGenerator
2-[(1H-Benzimidazol-2-ylmethyl)thio]-N-2-naphthylacetamideHMDB
S-Methyl methylthiopropionateHMDB
S-Methyl thiopropanoateHMDB
S-Methyl thiopropionateHMDB
1-(Methylsulphanyl)propan-1-oneGenerator
FEMA 4172db_source
S-Methyl propanethioatedb_source
Predicted Properties
PropertyValueSource
Water Solubility17.9 g/LALOGPS
logP0.91ALOGPS
logP1.38ChemAxon
logS-0.77ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.34 m³·mol⁻¹ChemAxon
Polarizability11.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H8OS
IUPAC name1-(methylsulfanyl)propan-1-one
InChI IdentifierInChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3
InChI KeyAIILTVHCLAEMDA-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)SC
Average Molecular Weight104.171
Monoisotopic Molecular Weight104.029585568
Classification
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
  • 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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 46.12%; H 7.74%; O 15.36%; S 30.78%DFC
Melting PointNot Available
Boiling PointBp 119-120°DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSS-Methyl propanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6s-9000000000-ae64d08b21a1cc036f6aSpectrum
Predicted GC-MSS-Methyl propanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSS-Methyl propanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5900000000-e44cb1f4f44506ed0d172016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9300000000-6075d7d720ce232433542016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054k-9000000000-91b52eeb6f67131d40152016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udj-9700000000-500f18c8596a53d284b22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-9000000000-ae3d91dea86282cda4812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9000000000-706db4a333c27efd25322016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5900000000-35a1af2e62f7449745062021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-a839ebd88be85a45e9692021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-d8a4c3489e4739d1ffc02021-09-23View Spectrum
NMRNot Available
ChemSpider ID455231
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID521869
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31192
CRC / DFC (Dictionary of Food Compounds) IDCTC48-A:CTC49-B
EAFUS ID2477
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1583091
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
alliaceous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dairy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
milky
  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