(4S)-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 60010
• Molecular Formular: C10H9Cl2NO2S
• Molecular Mass: 278.15496
• Monoisotopic Mass: 276.97310489
• SMILES: C1(N[C@@H](C(=O)O)CS1)c1c(Cl)cccc1Cl
• Canonical SMILES: OC(=O)[C@H]1CSC(N1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C10H9Cl2NO2S/c11-5-2-1-3-6(12)8(5)9-13-7(4-16-9)10(14)15/h1-3,7,9,13H,4H2,(H,14,15)/t7-,9?/m1/s1
• InChIKey: NSMGNWGVBQYUAB-YOXFSPIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4S)-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (4S)-2-(2,6-Dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD15730791
• PubChem SID: 162025751
• PubChem CID: 43831478

CALCULATED PROPERTIES

• Acid pKa: 2.4031684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7940784
• LogD (pH = 7.4): -0.36120442
• Log P: 1.0618913
• Molar Refractivity: 64.881 cm^3
• Polarizability: 25.911646 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false