2-[(4-bromophenyl)sulfanyl]acetamide

• ChemBase ID: 312047
• Molecular Formular: C8H8BrNOS
• Molecular Mass: 246.12422
• Monoisotopic Mass: 244.95099688
• SMILES: C(=O)(CSc1ccc(Br)cc1)N
• Canonical SMILES: NC(=O)CSc1ccc(cc1)Br
• InChI: InChI=1S/C8H8BrNOS/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H2,10,11)
• InChIKey: JANRZFAWSQOJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)sulfanyl]acetamide
• IUPAC Traditional name: 2-[(4-bromophenyl)sulfanyl]acetamide
• Synonyms: 2-[(4-bromophenyl)thio]acetamide

Database IDs

• CAS Number: 30243-07-3
• MDL Number: MFCD04329731

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7299224
• LogD (pH = 7.4): 1.7299224
• Log P: 1.7299224
• Molar Refractivity: 54.4941 cm^3
• Polarizability: 21.090927 Å^3
• Polar Surface Area: 43.09 Å^2