S-(2-Methylbutyl) ethanethioate
Basic information
- CAS
69078-80-4- Standard SMILES
CCC(C)CSC(C)=O- InChIKey
HASSECJQEKKISI-UHFFFAOYSA-N- Molecular formula
- C7H14OS
- Average molar mass
- 146.25 g/mol
- Monoisotopic mass
- 146.07653624
Names & identifiers
- Preferred name
- S-(2-Methylbutyl) ethanethioate
- IUPAC
- S-(2-methylbutyl) ethanethioate
- English name
- Ethanethioic acid, S-(2-methylbutyl) ester
- Molecular formula
- C7H14OS
- Molecular weight
- 146.25
Names & synonyms
69078-80-42-Methylbutyl S-thioacetateEthanethioic acid, S-(2-methylbutyl) esterS-(2-Methylbutyl) ethanethioateSCHEMBL18810336DTXSID40336976HASSECJQEKKISI-UHFFFAOYSA-NS-(2-Methylbutyl) ethanethioate #AG-G-68507Thioacetic acid S-(2-methylbutyl) ester
Database identifiers
- CAS
69078-80-4- PubChem CID
- 537671
- DTXSID
DTXSID40336976- Nikkaji
- J127.434A
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 90.9
Physicochemical properties
- Boiling point
- 61 °C · 61 °C(Press: 13 Torr)
- Density
- 0.94 · 0.940±0.06 g/cm3(Predicted)
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Compound notes
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