2-[(4-chlorophenyl)sulfanyl]acetamide

• ChemBase ID: 110053
• Molecular Formular: C8H8ClNOS
• Molecular Mass: 201.67322
• Monoisotopic Mass: 201.00151256
• SMILES: NC(=O)CSc1ccc(Cl)cc1
• Canonical SMILES: NC(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C8H8ClNOS/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H2,10,11)
• InChIKey: YHZANKPQPBORBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]acetamide
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]acetamide
• Synonyms: α-(p-CHLOROPHENYLTHIO)ACETAMIDE

Database IDs

• CAS Number: 30893-65-3
• PubChem SID: 162095851
• PubChem CID: 242267

CALCULATED PROPERTIES

• Acid pKa: 14.821096
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5652144
• LogD (pH = 7.4): 1.5652144
• Log P: 1.5652144
• Molar Refractivity: 51.6761 cm^3
• Polarizability: 20.144127 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213541

MP Biomedicals Rare Chemical collection