Basic information
- CAS
2432-79-3- Standard SMILES
CCCCCC(=O)SC(C)CC- InChIKey
DULPHMZIKOTNJW-UHFFFAOYSA-N- Molecular formula
- C10H20OS
- Average molar mass
- 188.33 g/mol
- Monoisotopic mass
- 188.12348643
Names & identifiers
- Preferred name
- Sec-butyl thiohexanoate
- IUPAC
- S-butan-2-yl hexanethioate
- English name
- Hexanethioic acid S-butyl ester
- Molecular formula
- C10H20OS
- Molecular weight
- 188.33
Names & synonyms
SEC-BUTYL THIOHEXANOATE2432-79-3S-butan-2-yl hexanethioateS-(Butan-2-yl) hexanethioateHexanethioic acid S-butyl esterDTXSID50947153
Database identifiers
- CAS
2432-79-3- PubChem CID
- 17080
- DTXSID
DTXSID50947153
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 123
Physicochemical properties
- Boiling point
- 248.1 · 248.1±9.0 °C(Predicted)
- Density
- 0.92 · 0.920±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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