Basic information
- CAS
106146-19-4- Standard SMILES
O=C(O)CCC(CS)C(=O)O- InChIKey
LDFDXRPEWZHIML-UHFFFAOYSA-N- Molecular formula
- C6H10O4S
- Average molar mass
- 178.21 g/mol
- Monoisotopic mass
- 178.02997997
Names & identifiers
- Preferred name
- 2-Mercaptomethylglutaric acid
- IUPAC
- 2-(sulfanylmethyl)pentanedioic acid
- English name
- Pentanedioic acid, 2-(MercaptoMethyl)-
- Molecular formula
- C6H10O4S
- Molecular weight
- 178.21
Names & synonyms
2-Mercaptomethylglutaric acid2-Mmga106146-19-4RefChem:909988CHEMBL609412-(sulfanylmethyl)pentanedioic acid2-Mercaptomethyl-pentanedioic acid2-mer-captomethylglutaric acidSCHEMBL1278279DTXSID50909933Glutaric acid, 2-mercaptomethyl-LDFDXRPEWZHIML-UHFFFAOYSA-N
Show more names
Pentanedioic acid, 2-(MercaptoMethyl)-
BDBM50127614NSC613827NSC-613827PD180510
Database identifiers
- CAS
106146-19-4、109333-27-9- PubChem CID
- 129558
- DTXSID
DTXSID50909933- ChEMBL
CHEMBL60941
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Melting point
- 75 °C · 75 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
- Boiling point
- 344.6 · 344.6±32.0 °C(Predicted)
- Density
- 1.357 · 1.357±0.06 g/cm3(Predicted)
- pka
- 4.13 · 4.13±0.10(Predicted)
Chemistry & industry
Suppliers2 total
济南思考化学有限公司0531-0000 · [email protected]
河南科弘生物科技有限公司0371-55969461 18638736641 · [email protected]
Related reactions
3 records
Compound notes
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