Basic information
- CAS
67714-44-7- Standard SMILES
C[C@H](S)C(=O)N1CSC[C@H]1C(=O)O- InChIKey
LXQJJKNBGQICEQ-WHFBIAKZSA-N- Molecular formula
- C7H11NO3S2
- Average molar mass
- 221.3 g/mol
- Monoisotopic mass
- 221.01803556
Names & identifiers
- Preferred name
- 4-Thiazolidinecarboxylic acid, 3-(2-mercapto-1-oxopropyl)-, (S-(R*,S*))-
- IUPAC
- (4R)-3-[(2S)-2-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
- English name
- (4R)-3-[(2S)-2-Mercaptopropanoyl]-4-thiazolidinecarboxylic acid
- Molecular formula
- C7H11NO3S2
- Molecular weight
- 221.3
Names & synonyms
SA 3004-Thiazolidinecarboxylic acid, 3-(2-mercapto-1-oxopropyl)-, (S-(R*,S*))-DTXSID20217991RefChem:296565DTXCID7014048267714-44-7(4R)-3-[(2S)-2-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acidCHEMBL486546SCHEMBL11003689LXQJJKNBGQICEQ-WHFBIAKZSA-N(4R)-3-[(2S)-2-mercaptopropanoyl]-4-thiazolidinecarboxylic acid(4r)-3-[(2s)-2-mercapto-propanoyl]-4-thiazolidinecarboxylic acid
Show more names
SA-3004-Thiazolidinecarboxylic acid, 3-[(2S)-2-mercapto-1-oxopropyl]-, (4R)-
Database identifiers
- CAS
67714-44-7- PubChem CID
- 154993
- DTXSID
DTXSID20217991- ChEMBL
CHEMBL486546
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 83.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- Melting point
- 122 · 122-123 °C(Solv: ethyl acetate (141-78-6))
- Boiling point
- 469.8 · 469.8±45.0 °C(Predicted)
- Density
- 1.439 · 1.439±0.06 g/cm3(Predicted)
- pka
- 3.02 · 3.02±0.20(Predicted)
Related reactions
2 records
Compound notes
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