2-chloro-N-{4-[(2,5-dimethylphenyl)sulfanyl]phenyl}acetamide

• ChemBase ID: 241434
• Molecular Formular: C16H16ClNOS
• Molecular Mass: 305.82234
• Monoisotopic Mass: 305.06411282
• SMILES: c1(Sc2ccc(NC(=O)CCl)cc2)c(ccc(c1)C)C
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)Sc1cc(C)ccc1C
• InChI: InChI=1S/C16H16ClNOS/c1-11-3-4-12(2)15(9-11)20-14-7-5-13(6-8-14)18-16(19)10-17/h3-9H,10H2,1-2H3,(H,18,19)
• InChIKey: KACFZWRSHRBOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[(2,5-dimethylphenyl)sulfanyl]phenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{4-[(2,5-dimethylphenyl)sulfanyl]phenyl}acetamide
• Synonyms: 2-chloro-N-{4-[(2,5-dimethylphenyl)thio]phenyl}acetamide

Database IDs

• MDL Number: MFCD06365001
• PubChem SID: 164297344
• PubChem CID: 2566138

CALCULATED PROPERTIES

• Acid pKa: 13.390366
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9638925
• LogD (pH = 7.4): 4.963892
• Log P: 4.9638925
• Molar Refractivity: 88.4407 cm^3
• Polarizability: 33.17896 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.11

Product Information

• Purity: 95%