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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:54 UTC
Update Date2023-02-21 17:21:12 UTC
HMDB IDHMDB0031698
Secondary Accession Numbers
  • HMDB31698
Metabolite Identification
Common NameS-(3-Methyl-2-butenyl) ethanethioate
DescriptionS-(3-Methyl-2-butenyl) ethanethioate 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). Based on a literature review very few articles have been published on S-(3-Methyl-2-butenyl) ethanethioate.
Structure
Data?1677000071
Synonyms
ValueSource
S-(3-Methyl-2-butenyl) ethanethioic acidGenerator
3-Methyl-2-butenyl acetothioateHMDB
Prenyl thioacetateHMDB
S-Prenyl thioacetateHMDB
1-[(3-Methylbut-2-en-1-yl)sulphanyl]ethan-1-oneGenerator
Chemical FormulaC7H12OS
Average Molecular Weight144.235
Monoisotopic Molecular Weight144.060885696
IUPAC Name1-[(3-methylbut-2-en-1-yl)sulfanyl]ethan-1-one
Traditional Name1-[(3-methylbut-2-en-1-yl)sulfanyl]ethanone
CAS Registry Number33049-93-3
SMILES
CC(C)=CCSC(C)=O
InChI Identifier
InChI=1S/C7H12OS/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
InChI KeyHYSBJYIGYSBFQN-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point67.00 to 68.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1486 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.628 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.57 g/LALOGPS
logP2.01ALOGPS
logP1.93ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.88 m³·mol⁻¹ChemAxon
Polarizability16.55 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]+133.21331661259
DarkChem[M-H]-127.05531661259
DeepCCS[M+H]+133.18830932474
DeepCCS[M-H]-130.86530932474
DeepCCS[M-2H]-167.07230932474
DeepCCS[M+Na]+141.94930932474
AllCCS[M+H]+129.432859911
AllCCS[M+H-H2O]+125.532859911
AllCCS[M+NH4]+133.132859911
AllCCS[M+Na]+134.232859911
AllCCS[M-H]-133.032859911
AllCCS[M+Na-2H]-135.832859911
AllCCS[M+HCOO]-138.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-(3-Methyl-2-butenyl) ethanethioateCC(C)=CCSC(C)=O1553.8Standard polar33892256
S-(3-Methyl-2-butenyl) ethanethioateCC(C)=CCSC(C)=O1094.7Standard non polar33892256
S-(3-Methyl-2-butenyl) ethanethioateCC(C)=CCSC(C)=O1122.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-(3-Methyl-2-butenyl) ethanethioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-b8fefc3ca75189ebdcc72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-(3-Methyl-2-butenyl) ethanethioate 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 - S-(3-Methyl-2-butenyl) ethanethioate 10V, Positive-QTOFsplash10-0udj-4900000000-a02faa262c2e80d537e92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) ethanethioate 20V, Positive-QTOFsplash10-014i-9400000000-fb995b3d3aa745c085122015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) ethanethioate 40V, Positive-QTOFsplash10-0gb9-9000000000-22b3e2f6558b348caaa22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) ethanethioate 10V, Negative-QTOFsplash10-0udl-2900000000-5bfe94065fbfbeb9c3cc2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) ethanethioate 20V, Negative-QTOFsplash10-0udl-6900000000-0e159cfb885b8344fba62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) ethanethioate 40V, Negative-QTOFsplash10-0006-9000000000-5278fd29ceac01778aec2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) ethanethioate 10V, Positive-QTOFsplash10-014i-9300000000-66f8cfae9db5fed8433a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) ethanethioate 20V, Positive-QTOFsplash10-014l-9100000000-19c1a8cbe40ecadde01e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) ethanethioate 40V, Positive-QTOFsplash10-0006-9000000000-f7559747f2fd5f0937cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) ethanethioate 10V, Negative-QTOFsplash10-00di-9200000000-579667579f4a20d9112a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) ethanethioate 20V, Negative-QTOFsplash10-00dl-9000000000-f80d51dc50efeeee7eab2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) ethanethioate 40V, Negative-QTOFsplash10-00di-9000000000-02774e33d812dddedccf2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDFDB008361
KNApSAcK IDNot Available
Chemspider ID2341612
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3084571
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583161
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.. .