sodium (4S)-1,3-thiazolidine-4-carboxylate

• ChemBase ID: 184066
• Molecular Formular: C4H6NNaO2S
• Molecular Mass: 155.15071
• Monoisotopic Mass: 155.00169372
• SMILES: C(=O)([C@@H]1NCSC1)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)[C@H]1CSCN1.[Na+]
• InChI: InChI=1S/C4H7NO2S.Na/c6-4(7)3-1-8-2-5-3;/h3,5H,1-2H2,(H,6,7);/q;+1/p-1/t3-;/m1./s1
• InChIKey: YWLXEQKAKDKVBQ-AENDTGMFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4S)-1,3-thiazolidine-4-carboxylate
• IUPAC Traditional name: sodium (4S)-1,3-thiazolidine-4-carboxylate

Database IDs

• PubChem SID: 164239976
• PubChem CID: 23704764

CALCULATED PROPERTIES

• Acid pKa: 2.5915701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.683327
• LogD (pH = 7.4): -2.8394518
• Log P: -2.6825848
• Molar Refractivity: 41.6612 cm^3
• Polarizability: 12.4249525 Å^3
• Polar Surface Area: 52.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds