2-(3-chlorophenyl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 283893
• Molecular Formular: C9H10ClNO2S
• Molecular Mass: 231.6992
• Monoisotopic Mass: 231.01207725
• SMILES: S1(=O)(=O)N(c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCCS1(=O)=O
• InChI: InChI=1S/C9H10ClNO2S/c10-8-3-1-4-9(7-8)11-5-2-6-14(11,12)13/h1,3-4,7H,2,5-6H2
• InChIKey: MPAQFKALFDYAGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(3-chlorophenyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-(3-chlorophenyl)-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• MDL Number: MFCD16316246
• PubChem SID: 180669424
• PubChem CID: 12544215

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2147298
• LogD (pH = 7.4): 1.2147298
• Log P: 1.2147298
• Molar Refractivity: 55.4629 cm^3
• Polarizability: 22.349663 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.976

Product Information

• Purity: 95%