Butanethioic acid, S-butyl ester
Basic information
- CAS
2432-52-2- Standard SMILES
CCCCSC(=O)CCC- InChIKey
TVAOSCZFXGSPMH-UHFFFAOYSA-N- Molecular formula
- C8H16OS
- Average molar mass
- 160.28 g/mol
- Monoisotopic mass
- 160.0921863
Names & identifiers
- Preferred name
- Butanethioic acid, S-butyl ester
- IUPAC
- S-butyl butanethioate
- English name
- Thiobutyric acid S-sec-butyl ester
- Molecular formula
- C8H16OS
- Molecular weight
- 160.28
Names & synonyms
Butanethioic acid, S-butyl esterButyric acid, thio-, S-sec-butyl esterDTXSID00334251RefChem:330650DTXCID10285341TVAOSCZFXGSPMH-UHFFFAOYSA-NS-Butyl butanethioateS-Butyl butanethioate #SCHEMBL3874808SCHEMBL3874809Thiobutyric acid S-sec-butyl ester
Database identifiers
- CAS
2432-52-2- PubChem CID
- 520117
- DTXSID
DTXSID00334251- Nikkaji
- J944.958B
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 91.3
Physicochemical properties
- Boiling point
- 112 · 112-113 °C(Press: 20 Torr)
- Density
- 0.934 · 0.934±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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