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CHEBI:180249 - S-propyl hexanethioate

ChEBI IDCHEBI:180249
ChEBI NameS-propyl hexanethioate
Stars
ASCII NameS-propyl hexanethioate
DefinitionA thioester obtained by the formal condensation of the carboxy group of hexanoic acid with the thiol group of propane-1-thiol.
Last Modified11 May 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC9H18OS
Net Charge0
Average Mass174.309
Monoisotopic Mass174.10784
SMILESCCCCCC(=O)SCCC
InChIInChI=1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
InChIKeyXWEXGRZJPGGXCY-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Garcinia mangostana (ncbitaxon:58228) - PubMed (30034986)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
S-propyl hexanethioate (CHEBI:180249) has functional parent hexanoic acid (CHEBI:30776)
S-propyl hexanethioate (CHEBI:180249) has functional parent propane-1-thiol (CHEBI:8473)
S-propyl hexanethioate (CHEBI:180249) has role plant metabolite (CHEBI:76924)
S-propyl hexanethioate (CHEBI:180249) is a thioester (CHEBI:51277)
IUPAC Name 
S-propyl hexanethioate
Synonyms  Source
hexanethioic acid S-propyl esterChEBI
1-(propylsulfanyl)hexan-1-oneHMDB
Manual XrefsDatabases
HMDB0039466HMDB
469089ChemSpider
Registry NumbersSources
CAS:2432-78-2PubChem Compound
Citations