2-(3-Mercapto-1-oxopropyl)-5-oxo-3-pyrazolidinecarboxylic acid
Basic information
- CAS
76994-22-4- Standard SMILES
O=C1CC(C(=O)O)N(C(=O)CCS)N1- InChIKey
HNGKUPBVUZPUEL-UHFFFAOYSA-N- Molecular formula
- C7H10N2O4S
- Average molar mass
- 218.23 g/mol
- Monoisotopic mass
- 218.03612798
Names & identifiers
- Preferred name
- 2-(3-Mercapto-1-oxopropyl)-5-oxo-3-pyrazolidinecarboxylic acid
- IUPAC
- 5-oxo-2-(3-sulfanylpropanoyl)pyrazolidine-3-carboxylic acid
Names & synonyms
2-(3-Mercapto-1-oxopropyl)-5-oxo-3-pyrazolidinecarboxylic acidSCHEMBL11463299HNGKUPBVUZPUEL-UHFFFAOYSA-NDTXSID10117716476994-22-45-oxo-2-(3-sulfanylpropanoyl)pyrazolidine-3-carboxylic acid
Database identifiers
- CAS
76994-22-4- PubChem CID
- 23344441
- DTXSID
DTXSID101177164
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 87.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 281
Related reactions
1 records
Compound notes
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