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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:54 UTC
Update Date2021-10-13 06:17:42 UTC
HMDB IDHMDB0031699
Secondary Accession Numbers
  • HMDB31699
Metabolite Identification
Common NameS-(3-Methyl-2-butenyl) 2-methylpropanethioate
DescriptionS-(3-Methyl-2-butenyl) 2-methylpropanethioate, also known as S-prenyl thioisobutyrate, 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) 2-methylpropanethioate.
Structure
Data?1563862158
Synonyms
ValueSource
S-(3-Methyl-2-butenyl) 2-methylpropanethioic acidGenerator
S-Prenyl thioisobutyrateHMDB
2-Methyl-1-[(3-methylbut-2-en-1-yl)sulphanyl]propan-1-oneHMDB
Chemical FormulaC9H16OS
Average Molecular Weight172.288
Monoisotopic Molecular Weight172.092185824
IUPAC Name2-methyl-1-[(3-methylbut-2-en-1-yl)sulfanyl]propan-1-one
Traditional Name2-methyl-1-[(3-methylbut-2-en-1-yl)sulfanyl]propan-1-one
CAS Registry Number53626-94-1
SMILES
CC(C)C(=O)SCC=C(C)C
InChI Identifier
InChI=1S/C9H16OS/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3
InChI KeyGZNOAIURTRJISH-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
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point212.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility185.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.510 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP10(3.07) g/LALOGPS
logP10(3.18) g/LChemAxon
logS10(-2.8) g/LALOGPS
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.08 m³·mol⁻¹ChemAxon
Polarizability20.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.14731661259
DarkChem[M-H]-135.41531661259

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB008362
KNApSAcK IDC00057429
Chemspider ID28475392
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71438214
PDB IDNot Available
ChEBI ID173792
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583171
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.. .