2-(3-chlorophenyl)-1,3-thiazolidine

• ChemBase ID: 114905
• Molecular Formular: C9H10ClNS
• Molecular Mass: 199.7004
• Monoisotopic Mass: 199.02224801
• SMILES: C1(c2cc(Cl)ccc2)NCCS1
• Canonical SMILES: Clc1cccc(c1)C1NCCS1
• InChI: InChI=1S/C9H10ClNS/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-3,6,9,11H,4-5H2
• InChIKey: VLJRCRMLQIRLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-1,3-thiazolidine
• IUPAC Traditional name: 2-(3-chlorophenyl)-1,3-thiazolidine
• Synonyms: 2-(3-Chlorophenyl)-1,3-thiazolidine

Database IDs

• CAS Number: 60980-82-7
• MDL Number: MFCD01681276
• PubChem SID: 162099709
• PubChem CID: 108528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.44341642
• LogD (pH = 7.4): 2.1528146
• Log P: 2.6943228
• Molar Refractivity: 54.2463 cm^3
• Polarizability: 21.573719 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.716

Product Information

• Purity: 95+%