Basic information
- CAS
44296-44-8- Standard SMILES
CC(C)C(=O)S- InChIKey
FFAADXOKPZHULO-UHFFFAOYSA-N- Molecular formula
- C4H8OS
- Average molar mass
- 104.17 g/mol
- Monoisotopic mass
- 104.02958605
Names & identifiers
- Preferred name
- 2-Methylpropanethioic acid
- IUPAC
- 2-methylpropanethioic S-acid
- English name
- 2-Methylpropanethioic acid
- Molecular formula
- C4H8OS
- Molecular weight
- 104.17
Names & synonyms
44296-44-82-Methylpropanethioic acidPropanethioic acid, 2-methyl-DTXSID50196104RefChem:1063856DTXCID20118595Thioisobutyric acid2-methylpropanethioic S-acid2-Methyl-propanethioic acidAc. alpha-TioisobutirricoAc. alpha-Tioisobutirrico [Italian]BRN 1848029
Show more names
monoisobutyryl thiaminemethylthiopropionic acid2-methyl thiopropionic acidSCHEMBL873800SCHEMBL873801SCHEMBL1122098SCHEMBL1156817EN300-2007750
Database identifiers
- CAS
44296-44-8- PubChem CID
- 206243
- DTXSID
DTXSID50196104- Nikkaji
- J64.300I
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 18.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 58.6
Physicochemical properties
- Boiling point
- 141 · 141-145 °C(Press: 18 Torr)
- Density
- 0.981 · 0.981±0.06 g/cm3(Predicted)
- pka
- 3.28 · 3.28±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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