2-chloro-N-[2-(phenylsulfanyl)phenyl]acetamide

• ChemBase ID: 229280
• Molecular Formular: C14H12ClNOS
• Molecular Mass: 277.76918
• Monoisotopic Mass: 277.03281269
• SMILES: N(c1c(Sc2ccccc2)cccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccccc1Sc1ccccc1
• InChI: InChI=1S/C14H12ClNOS/c15-10-14(17)16-12-8-4-5-9-13(12)18-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
• InChIKey: NSQCHYBQXPMOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(phenylsulfanyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(phenylsulfanyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-(2-phenylsulfanyl-phenyl)-acetamide

Database IDs

• CAS Number: 22504-08-1
• MDL Number: MFCD03147370
• PubChem SID: 164285190
• PubChem CID: 2404883

CALCULATED PROPERTIES

• Acid pKa: 12.457929
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9370494
• LogD (pH = 7.4): 3.9370458
• Log P: 3.9370494
• Molar Refractivity: 78.3583 cm^3
• Polarizability: 29.654444 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 161°C
• Hydrophobicity(logP): 3.912

Product Information

• Purity: 95%