Basic information
- CAS
138619-81-5- Standard SMILES
CC(C)C(S)C(=O)O- InChIKey
MTMDLUFMACHNQR-UHFFFAOYSA-N- Molecular formula
- C5H10O2S
- Average molar mass
- 134.2 g/mol
- Monoisotopic mass
- 134.04015073
Names & identifiers
- Preferred name
- 3-Methyl-2-sulfanylbutanoic acid
- IUPAC
- 3-methyl-2-sulfanylbutanoic acid
- English name
- 3-methyl-2-sulfanylbutanoic acid
- Molecular formula
- C5H10O2S
- Molecular weight
- 134.2
Names & synonyms
3-methyl-2-sulfanylbutanoic acid138619-81-5DTXSID60546090RefChem:280817DTXCID10496874Butanoic acid, 2-mercapto-3-methyl-isopropylthioglycolic acidSCHEMBL5899413-methyl-2-sulfanylbutanoicacid3-methyl-2-sulfanyl-butanoic acidNFA61981AKOS010616762
Show more names
CS-0222512EN300-111426Z808230896
Database identifiers
- CAS
138619-81-5- PubChem CID
- 13662425
- DTXSID
DTXSID60546090
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 90.4
Physicochemical properties
- Boiling point
- 223.9 · 223.9±23.0 °C(Predicted)
- Density
- 1.113 · 1.113±0.06 g/cm3(Predicted)
- pka
- 3.74 · 3.74±0.10(Predicted)
Chemistry & industry
Suppliers2 total
Toronto Research Chemicals Inc.[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…