Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:34:16 UTC
Update Date2023-02-21 17:19:24 UTC
HMDB IDHMDB0030025
Secondary Accession Numbers
  • HMDB30025
Metabolite Identification
Common Name1-Mercapto-2-propanone
Description1-Mercapto-2-propanone 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 1-Mercapto-2-propanone.
Structure
Data?1676999964
Synonyms
ValueSource
1-SulfanylacetoneHMDB
2-OxopropanethiolHMDB
Acetonyl mercaptanHMDB
FEMA 3856HMDB
mercapto-2-PropanoneHMDB
MercaptoacetoneHMDB
MercaptopropanoneHMDB
1-Sulphanylpropan-2-oneGenerator
Chemical FormulaC3H6OS
Average Molecular Weight90.144
Monoisotopic Molecular Weight90.013935504
IUPAC Name1-sulfanylpropan-2-one
Traditional Name1-sulfanylpropan-2-one
CAS Registry Number24653-75-6
SMILES
CC(=O)CS
InChI Identifier
InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3
InChI KeyUSVCRBGYQRVTNK-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
  • Alkylthiol
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point112 - 114 °CNot Available
Boiling Point47.00 to 49.00 °C. @ 19.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP0.520 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility13 g/LALOGPS
logP0.81ALOGPS
logP0.33ChemAxon
logS-0.84ALOGPS
pKa (Strongest Acidic)9.6ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity24.02 m³·mol⁻¹ChemAxon
Polarizability9.21 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]+116.80331661259
DarkChem[M-H]-110.19331661259
DeepCCS[M+H]+121.29430932474
DeepCCS[M-H]-119.39930932474
DeepCCS[M-2H]-154.80130932474
DeepCCS[M+Na]+129.25530932474
AllCCS[M+H]+123.132859911
AllCCS[M+H-H2O]+118.732859911
AllCCS[M+NH4]+127.232859911
AllCCS[M+Na]+128.432859911
AllCCS[M-H]-138.332859911
AllCCS[M+Na-2H]-143.932859911
AllCCS[M+HCOO]-150.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Mercapto-2-propanoneCC(=O)CS1299.6Standard polar33892256
1-Mercapto-2-propanoneCC(=O)CS714.9Standard non polar33892256
1-Mercapto-2-propanoneCC(=O)CS768.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Mercapto-2-propanone,1TMS,isomer #1CC(=O)CS[Si](C)(C)C1009.6Semi standard non polar33892256
1-Mercapto-2-propanone,1TMS,isomer #1CC(=O)CS[Si](C)(C)C979.5Standard non polar33892256
1-Mercapto-2-propanone,1TMS,isomer #2CC(=CS)O[Si](C)(C)C1075.7Semi standard non polar33892256
1-Mercapto-2-propanone,1TMS,isomer #2CC(=CS)O[Si](C)(C)C1031.2Standard non polar33892256
1-Mercapto-2-propanone,1TMS,isomer #3C=C(CS)O[Si](C)(C)C943.6Semi standard non polar33892256
1-Mercapto-2-propanone,1TMS,isomer #3C=C(CS)O[Si](C)(C)C981.1Standard non polar33892256
1-Mercapto-2-propanone,2TMS,isomer #1CC(=CS[Si](C)(C)C)O[Si](C)(C)C1237.0Semi standard non polar33892256
1-Mercapto-2-propanone,2TMS,isomer #1CC(=CS[Si](C)(C)C)O[Si](C)(C)C1157.0Standard non polar33892256
1-Mercapto-2-propanone,2TMS,isomer #2C=C(CS[Si](C)(C)C)O[Si](C)(C)C1189.3Semi standard non polar33892256
1-Mercapto-2-propanone,2TMS,isomer #2C=C(CS[Si](C)(C)C)O[Si](C)(C)C1180.8Standard non polar33892256
1-Mercapto-2-propanone,1TBDMS,isomer #1CC(=O)CS[Si](C)(C)C(C)(C)C1241.2Semi standard non polar33892256
1-Mercapto-2-propanone,1TBDMS,isomer #1CC(=O)CS[Si](C)(C)C(C)(C)C1224.6Standard non polar33892256
1-Mercapto-2-propanone,1TBDMS,isomer #2CC(=CS)O[Si](C)(C)C(C)(C)C1279.9Semi standard non polar33892256
1-Mercapto-2-propanone,1TBDMS,isomer #2CC(=CS)O[Si](C)(C)C(C)(C)C1253.1Standard non polar33892256
1-Mercapto-2-propanone,1TBDMS,isomer #3C=C(CS)O[Si](C)(C)C(C)(C)C1192.9Semi standard non polar33892256
1-Mercapto-2-propanone,1TBDMS,isomer #3C=C(CS)O[Si](C)(C)C(C)(C)C1186.4Standard non polar33892256
1-Mercapto-2-propanone,2TBDMS,isomer #1CC(=CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1662.8Semi standard non polar33892256
1-Mercapto-2-propanone,2TBDMS,isomer #1CC(=CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1605.6Standard non polar33892256
1-Mercapto-2-propanone,2TBDMS,isomer #2C=C(CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1616.8Semi standard non polar33892256
1-Mercapto-2-propanone,2TBDMS,isomer #2C=C(CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1605.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Mercapto-2-propanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-797b2a8694b4f8ae00432016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Mercapto-2-propanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Mercapto-2-propanone 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 - 1-Mercapto-2-propanone 10V, Positive-QTOFsplash10-0006-9000000000-bb116ffc2f98c4cdf1622016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 20V, Positive-QTOFsplash10-0006-9000000000-ef093c272e769f8767012016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 40V, Positive-QTOFsplash10-00di-9000000000-8bfc3cde59ad79effbff2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 10V, Negative-QTOFsplash10-000i-9000000000-be13f2dc3a5b075d78c22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 20V, Negative-QTOFsplash10-000i-9000000000-77f63292e4b61394d37a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 40V, Negative-QTOFsplash10-00dr-9000000000-29b6c9246eba9b14b3a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 10V, Positive-QTOFsplash10-006x-9000000000-9e18a9ad86c306bba89c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 20V, Positive-QTOFsplash10-05fv-9000000000-ac157150fb97913c7b9b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 40V, Positive-QTOFsplash10-0002-9000000000-7232b29b8ae9b226cf6d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 10V, Negative-QTOFsplash10-000i-9000000000-163365b0223566aa74c42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 20V, Negative-QTOFsplash10-000i-9000000000-086dc7d9ba2088cd88872021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 40V, Negative-QTOFsplash10-000i-9000000000-6af438be089aa3af4d352021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001321
KNApSAcK IDNot Available
Chemspider ID453707
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520144
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583011
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.. .