Basic information
- CAS
2432-34-0- Standard SMILES
CCCCCCCCSC(C)=O- InChIKey
NQMNVUDCUZKJRL-UHFFFAOYSA-N- Molecular formula
- C10H20OS
- Average molar mass
- 188.33 g/mol
- Monoisotopic mass
- 188.12348643
Overview
S-octyl ethanethioate is a thioacetate ester of octane-1-thiol. It has a role as a metabolite.
Names & identifiers
- Preferred name
- S-Octyl ethanethioate
- IUPAC
- S-octyl ethanethioate
- English name
- Thioacetic acid S-octyl ester
- Molecular formula
- C10H20OS
- Molecular weight
- 188.33
Names & synonyms
S-Octyl ethanethioatethioacetic acid S-octyl ester2432-34-02432-84-0S-octyl thioacetate1-acetylthiooctaneAcetic acid, thio-, S-octyl esterS-Octyl ethanethioate #ethanethioic acid S-octyl esterSCHEMBL11303853CHEBI:87547DTXSID90947152
Show more names
NQMNVUDCUZKJRL-UHFFFAOYSA-NAKOS006229452Q27159720
Database identifiers
- CAS
2432-34-0- PubChem CID
- 539741
- DTXSID
DTXSID90947152- ChEBI
CHEBI:87547- Nikkaji
- J125.787K
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 112
Chemistry & industry
Additional notes
DefinitionChEBI: S-octyl ethanethioate is a thioacetate ester of octane-1-thiol. It has a role as a metabolite.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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