2-(2,4-dichlorophenyl)-1,3-thiazolidine

• ChemBase ID: 114904
• Molecular Formular: C9H9Cl2NS
• Molecular Mass: 234.14546
• Monoisotopic Mass: 232.98327565
• SMILES: c1(c(cc(cc1)Cl)Cl)C1NCCS1
• Canonical SMILES: Clc1ccc(c(c1)Cl)C1NCCS1
• InChI: InChI=1S/C9H9Cl2NS/c10-6-1-2-7(8(11)5-6)9-12-3-4-13-9/h1-2,5,9,12H,3-4H2
• InChIKey: ZWZWFCVEHTWKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67189-27-9
• MDL Number: MFCD01681269
• PubChem SID: 162100093
• PubChem CID: 3050889

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7016014
• LogD (pH = 7.4): 3.1235278
• Log P: 3.2983675
• Molar Refractivity: 59.0511 cm^3
• Polarizability: 23.46419 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.306

Product Information

• Purity: 95+%