3-Mercapto-2-oxo-1-pyrrolidinyl acetic acid
Basic information
- CAS
104473-02-1- Standard SMILES
O=C(O)CN1CCC(S)C1=O- InChIKey
CASZUKRVMSWQHA-UHFFFAOYSA-N- Molecular formula
- C6H9NO3S
- Average molar mass
- 175.21 g/mol
- Monoisotopic mass
- 175.03031432
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3-Mercapto-2-oxo-1-pyrrolidinyl acetic acid
- IUPAC
- 2-(2-oxo-3-sulfanylpyrrolidin-1-yl)acetic acid
- English name
- 2-(2-oxo-3-sulfanyl-pyrrolidin-1-yl)acetic acid
- Molecular formula
- C6H9NO3S
- Molecular weight
- 175.21
Names & synonyms
104473-02-13-Mopaa3-Mercapto-2-oxo-1-pyrrolidinyl acetic acidRefChem:945352-(2-oxo-3-sulfanylpyrrolidin-1-yl)acetic acid3-Mercapto-2-oxo-1-pyrrolidineacetic acid2-(2-OXO-3-SULFANYL-PYRROLIDIN-1-YL)ACETIC ACIDSCHEMBL10369481DTXSID609089921-Pyrrolidineacetic acid, 3-mercapto-2-oxo-(2-OXO-3-SULFANYLPYRROLIDIN-1-YL)ACETIC ACID
Database identifiers
- CAS
104473-02-1- PubChem CID
- 128586
- DTXSID
DTXSID60908992
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 194
Physicochemical properties
- Boiling point
- 435.9 · 435.9±40.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 3.75 · 3.75±0.10(Predicted)
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Related reactions
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Compound notes
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