1-(2-chloropyridin-3-yl)-3-[(4-methylphenyl)sulfanyl]pyrrolidine-2,5-dione

• ChemBase ID: 83889
• Molecular Formular: C16H13ClN2O2S
• Molecular Mass: 332.80462
• Monoisotopic Mass: 332.03862635
• SMILES: N1(c2cccnc2Cl)C(=O)CC(C1=O)Sc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)SC1CC(=O)N(C1=O)c1cccnc1Cl
• InChI: InChI=1S/C16H13ClN2O2S/c1-10-4-6-11(7-5-10)22-13-9-14(20)19(16(13)21)12-3-2-8-18-15(12)17/h2-8,13H,9H2,1H3
• InChIKey: SRMSDNXWDCQPHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridin-3-yl)-3-[(4-methylphenyl)sulfanyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(2-chloropyridin-3-yl)-3-[(4-methylphenyl)sulfanyl]pyrrolidine-2,5-dione
• Synonyms: 1-(2-chloro-3-pyridyl)-3-[(4-methylphenyl)thio]pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD00114891
• PubChem SID: 162071006
• PubChem CID: 2781070

CALCULATED PROPERTIES

• Acid pKa: 10.937633
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.101677
• LogD (pH = 7.4): 3.1015556
• Log P: 3.1016815
• Molar Refractivity: 87.7475 cm^3
• Polarizability: 33.702362 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true