3-{[(4-chlorophenyl)methyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 122031
• Molecular Formular: C11H14ClNO2S
• Molecular Mass: 259.75236
• Monoisotopic Mass: 259.04337737
• SMILES: S1(=O)(=O)CC(NCc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H14ClNO2S/c12-10-3-1-9(2-4-10)7-13-11-5-6-16(14,15)8-11/h1-4,11,13H,5-8H2
• InChIKey: DESXOIJHQSQDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chlorophenyl)methyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[(4-chlorophenyl)methyl]amino}-1λ^6-thiolane-1,1-dione
• Synonyms: 3-((4-chlorobenzyl)amino)tetrahydrothiophene 1,1-dioxide

Database IDs

• PubChem SID: 162216384
• PubChem CID: 16394758

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.53399
• LogD (pH = 7.4): 0.19969715
• Log P: 0.9157229
• Molar Refractivity: 64.6618 cm^3
• Polarizability: 26.389212 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true