CHEBI:87547 - S-octyl ethanethioate

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ChEBI Name S-octyl ethanethioate
ChEBI ID CHEBI:87547
ChEBI ASCII Name S-octyl ethanethioate
Definition A thioacetate ester of octane-1-thiol.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C10H20OS
Net Charge 0
Average Mass 188.33000
Monoisotopic Mass 188.12349
InChI InChI=1S/C10H20OS/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
InChIKey NQMNVUDCUZKJRL-UHFFFAOYSA-N
SMILES CCCCCCCCSC(C)=O
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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ChEBI Ontology
Outgoing S-octyl ethanethioate (CHEBI:87547) has role metabolite (CHEBI:25212)
S-octyl ethanethioate (CHEBI:87547) is a thioacetate ester (CHEBI:52477)
IUPAC Name
S-octyl ethanethioate
Synonyms Sources
1-acetylthiooctane ChEBI
S-octyl thioacetate ChEBI
thioacetic acid S-octyl ester ChEBI
Registry Number Type Source
1754773 Reaxys Registry Number Reaxys
Last Modified
18 August 2015