N-[2-bromo-4-(cyanosulfanyl)phenyl]-2-chloroacetamide

• ChemBase ID: 232703
• Molecular Formular: C9H6BrClN2OS
• Molecular Mass: 305.57874
• Monoisotopic Mass: 303.9072735
• SMILES: C(#N)Sc1cc(c(NC(=O)CCl)cc1)Br
• Canonical SMILES: N#CSc1ccc(c(c1)Br)NC(=O)CCl
• InChI: InChI=1S/C9H6BrClN2OS/c10-7-3-6(15-5-12)1-2-8(7)13-9(14)4-11/h1-3H,4H2,(H,13,14)
• InChIKey: SWJHLOZLWIGZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-bromo-4-(cyanosulfanyl)phenyl]-2-chloroacetamide
• IUPAC Traditional name: N-[2-bromo-4-(cyanosulfanyl)phenyl]-2-chloroacetamide
• Synonyms: 3-bromo-4-[(chloroacetyl)amino]phenyl thiocyanate

Database IDs

• MDL Number: MFCD04619543
• PubChem SID: 164288613
• PubChem CID: 2487667

CALCULATED PROPERTIES

• Acid pKa: 12.218345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8144522
• LogD (pH = 7.4): 2.814446
• Log P: 2.8144524
• Molar Refractivity: 67.1624 cm^3
• Polarizability: 24.766153 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.428

Product Information

• Purity: 95%