Showing Compound Card for 4-Methylthio-2-butanone (CDB005450)

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Record Information
Version1.0
Created at2020-04-27 16:21:48 UTC
Updated at2021-01-04 20:37:43 UTC
CannabisDB IDCDB005450
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-Methylthio-2-butanone
Description4-(Methylthio)-2-butanone, also known as FEMA 3375, 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 will be an enol. 4-(Methylthio)-2-butanone is an essentially neutral compound. It is a colorless to pale yellow clear liquid that is insoluble in water and soluble in alcohol. 4-(Methylthio)-2-butanone has a sulfurous, vegetative, potato, earthy, tomato, metallic and fatty odor and a sulfurous, potato, earthy, vegetable, fatty, fishy, metallic, mushroom taste ( Ref:DOI ). It is found in kohlrabi stem and roasted sesame seed. 4-(Methylthio)-2-butanone is a constituent of marijuana smoke ( Ref:DOI ). 4-(Methylthio)-2-butanone is formed during the combustion of cannabis.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-(methylthio)-2-Butanone, 8ciHMDB
4-(methylthio)Butan-2-oneHMDB
4-methylthio-2-ButanoneHMDB
FEMA 3375HMDB
4-(Methylsulphanyl)butan-2-oneGenerator
Chemical FormulaC5H10OS
Average Molecular Weight118.2
Monoisotopic Molecular Weight118.0452
IUPAC Name4-(methylsulfanyl)butan-2-one
Traditional Name4-(methylsulfanyl)butan-2-one
CAS Registry Number34047-39-7
SMILES
CSCCC(C)=O
InChI Identifier
InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3
InChI KeyDRGHCRKOWMAZAO-UHFFFAOYSA-N
Chemical Taxonomy
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

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Biological location:

Role

Industrial application:

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
logP1.33ALOGPS
logP1.16ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)19.23ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.28 m³·mol⁻¹ChemAxon
Polarizability13.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Methylthio-2-butanone , non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9100000000-3ad64d0e787d879ae880Spectrum
Predicted GC-MS4-Methylthio-2-butanone , non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-1900000000-671adb9e848b9dbcd1be2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-6900000000-a14561617da80a5927482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9100000000-e7fd7d96005979220cbf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-9700000000-832bdf56a362df6043332016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9100000000-1d5acd0a7e9bc05360b72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-c96d0f478fbb7d63a11d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9300000000-3865fbf1179f20c962e92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-9000000000-088fc1f621ae5ab61d912021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-9000000000-ed3daf759d4f6511dfd92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9400000000-30dca07fa10e11e52c952021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031316
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003374
KNApSAcK IDNot Available
Chemspider ID55783
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61922
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available