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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:46 UTC
Update Date2023-02-21 17:22:08 UTC
HMDB IDHMDB0032430
Secondary Accession Numbers
  • HMDB32430
Metabolite Identification
Common Name4-(Methylthio)-2-pentanone
Description4-(Methylthio)-2-pentanone, also known as 4-(methylsulphanyl)pentan-2-one, 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 a small amount of articles have been published on 4-(Methylthio)-2-pentanone.
Structure
Data?1677000128
Synonyms
ValueSource
4-(Methylsulphanyl)pentan-2-oneHMDB
Chemical FormulaC6H12OS
Average Molecular Weight132.224
Monoisotopic Molecular Weight132.060885696
IUPAC Name4-(methylsulfanyl)pentan-2-one
Traditional Name4-(methylsulfanyl)pentan-2-one
CAS Registry Number143764-28-7
SMILES
CSC(C)CC(C)=O
InChI Identifier
InChI=1S/C6H12OS/c1-5(7)4-6(2)8-3/h6H,4H2,1-3H3
InChI KeyPNJBGQMNUMZADU-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
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.34 g/LALOGPS
logP1.75ALOGPS
logP1.48ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)19.38ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.74 m³·mol⁻¹ChemAxon
Polarizability14.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.84631661259
DarkChem[M-H]-124.26731661259
DeepCCS[M+H]+136.86130932474
DeepCCS[M-H]-134.3630932474
DeepCCS[M-2H]-170.84330932474
DeepCCS[M+Na]+145.60130932474
AllCCS[M+H]+129.432859911
AllCCS[M+H-H2O]+125.432859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.332859911
AllCCS[M-H]-136.732859911
AllCCS[M+Na-2H]-140.032859911
AllCCS[M+HCOO]-143.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(Methylthio)-2-pentanoneCSC(C)CC(C)=O1435.9Standard polar33892256
4-(Methylthio)-2-pentanoneCSC(C)CC(C)=O978.4Standard non polar33892256
4-(Methylthio)-2-pentanoneCSC(C)CC(C)=O1009.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-(Methylthio)-2-pentanone,1TMS,isomer #1CSC(C)C=C(C)O[Si](C)(C)C1194.6Semi standard non polar33892256
4-(Methylthio)-2-pentanone,1TMS,isomer #1CSC(C)C=C(C)O[Si](C)(C)C1206.6Standard non polar33892256
4-(Methylthio)-2-pentanone,1TMS,isomer #2C=C(CC(C)SC)O[Si](C)(C)C1190.5Semi standard non polar33892256
4-(Methylthio)-2-pentanone,1TMS,isomer #2C=C(CC(C)SC)O[Si](C)(C)C1227.0Standard non polar33892256
4-(Methylthio)-2-pentanone,1TBDMS,isomer #1CSC(C)C=C(C)O[Si](C)(C)C(C)(C)C1429.1Semi standard non polar33892256
4-(Methylthio)-2-pentanone,1TBDMS,isomer #1CSC(C)C=C(C)O[Si](C)(C)C(C)(C)C1434.4Standard non polar33892256
4-(Methylthio)-2-pentanone,1TBDMS,isomer #2C=C(CC(C)SC)O[Si](C)(C)C(C)(C)C1418.1Semi standard non polar33892256
4-(Methylthio)-2-pentanone,1TBDMS,isomer #2C=C(CC(C)SC)O[Si](C)(C)C(C)(C)C1448.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylthio)-2-pentanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-37787b34ea17a14713332017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylthio)-2-pentanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 10V, Positive-QTOFsplash10-00lr-2900000000-88b38961d2b8b0a7f0612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 20V, Positive-QTOFsplash10-014i-9600000000-803f604c3767fb16e2842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 40V, Positive-QTOFsplash10-00kb-9100000000-bfa8cd03a81ea5928e7e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 10V, Negative-QTOFsplash10-001i-9700000000-67be7033dd1976d528f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 20V, Negative-QTOFsplash10-001s-9100000000-4cc1e287eb9d778ee2002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 40V, Negative-QTOFsplash10-0002-9000000000-10b693bfae235a2f3bcc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 10V, Positive-QTOFsplash10-00n3-9100000000-a4ef75b72912b398b2942021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 20V, Positive-QTOFsplash10-00kf-9000000000-fc0cefe738b0034330e12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 40V, Positive-QTOFsplash10-0005-9000000000-4b43e21cf2a10c947ed52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 10V, Negative-QTOFsplash10-0002-9000000000-8e4daba1ad82378b2ffa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB009873
KNApSAcK IDNot Available
Chemspider ID4934316
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428938
PDB IDNot Available
ChEBI ID173353
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .