Record Information
Version1.0
Creation date2010-04-08 22:15:46 UTC
Update date2018-05-29 01:51:50 UTC
Primary IDFDB021546
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-(Methylthio)-2-butanone
Description3-(Methylthio)-2-butanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Based on a literature review very few articles have been published on 3-(Methylthio)-2-butanone.
CAS Number99315-41-0
Structure
Thumb
Synonyms
SynonymSource
3-(Methylsulfanyl)-2-butanoneHMDB
DL-3-(methylthio)-2-ButanoneHMDB
3-(Methylsulphanyl)butan-2-oneGenerator
2-Butanone, 3-(methylthio)-biospider
3-(Methylthio)-2-butanonedb_source
dl-3-(Methylthio)-2-butanonebiospider
Predicted Properties
PropertyValueSource
Water Solubility6.72 g/LALOGPS
logP1.48ALOGPS
logP1.29ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)18.77ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.17 m³·mol⁻¹ChemAxon
Polarizability13.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H10OS
IUPAC name3-(methylsulfanyl)butan-2-one
InChI IdentifierInChI=1S/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3
InChI KeyHFVLNCDRAMUMCC-UHFFFAOYSA-N
Isomeric SMILESCSC(C)C(C)=O
Average Molecular Weight118.197
Monoisotopic Molecular Weight118.045235632
Classification
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 50.81%; H 8.53%; O 13.54%; S 27.13%DFC
Melting PointNot Available
Boiling PointBp20 50-54°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 Indexn20D 1.4710DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-(Methylthio)-2-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-9000000000-73f64d7d88802b1c068bSpectrum
Predicted GC-MS3-(Methylthio)-2-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-2900000000-0f5cf6ac8d3c33d2ca73Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gb9-5900000000-c35535959a385eb37689Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kii-9100000000-9f8259e54d7e6e448d15Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-7900000000-bfc64bb4c8b06e20c95cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-9100000000-e6b1f3d2e3b8428d9752Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-270937817fdcdeb84248Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-3900000000-9dd9442fee09767eccb7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pbc-9100000000-0b56464fba0683c305cfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-9000000000-470a7dc1ad3356300ebbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9100000000-c3fd9e12c79322b0ad16Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d754Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d754Spectrum
NMRNot Available
ChemSpider ID93704
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID103788
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41558
CRC / DFC (Dictionary of Food Compounds) IDNZW10-M:NZW11-N
EAFUS ID2520
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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