2-chloro-N-[4-(cyanosulfanyl)-2-methylphenyl]acetamide

• ChemBase ID: 232774
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: C(#N)Sc1cc(c(NC(=O)CCl)cc1)C
• Canonical SMILES: N#CSc1ccc(c(c1)C)NC(=O)CCl
• InChI: InChI=1S/C10H9ClN2OS/c1-7-4-8(15-6-12)2-3-9(7)13-10(14)5-11/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: NWTYLKJIMSBFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(cyanosulfanyl)-2-methylphenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(cyanosulfanyl)-2-methylphenyl]acetamide
• Synonyms: 4-[(chloroacetyl)amino]-3-methylphenyl thiocyanate

Database IDs

• MDL Number: MFCD04625530
• PubChem SID: 164288684
• PubChem CID: 2405295

CALCULATED PROPERTIES

• Acid pKa: 13.2664
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5591211
• LogD (pH = 7.4): 2.5591207
• Log P: 2.5591211
• Molar Refractivity: 64.5808 cm^3
• Polarizability: 23.57378 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.036

Product Information

• Purity: 95%