2-chloro-N-[4-(cyanosulfanyl)-2-ethyl-6-methylphenyl]acetamide

• ChemBase ID: 233829
• Molecular Formular: C12H13ClN2OS
• Molecular Mass: 268.76242
• Monoisotopic Mass: 268.04371173
• SMILES: c1(NC(=O)CCl)c(cc(cc1CC)SC#N)C
• Canonical SMILES: N#CSc1cc(C)c(c(c1)CC)NC(=O)CCl
• InChI: InChI=1S/C12H13ClN2OS/c1-3-9-5-10(17-7-14)4-8(2)12(9)15-11(16)6-13/h4-5H,3,6H2,1-2H3,(H,15,16)
• InChIKey: ZDIFNNHLAFCJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(cyanosulfanyl)-2-ethyl-6-methylphenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(cyanosulfanyl)-2-ethyl-6-methylphenyl]acetamide
• Synonyms: 4-[(chloroacetyl)amino]-3-ethyl-5-methylphenyl thiocyanate

Database IDs

• MDL Number: MFCD04625424
• PubChem SID: 164289739
• PubChem CID: 2404972

CALCULATED PROPERTIES

• Acid pKa: 13.3394785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.517111
• LogD (pH = 7.4): 3.5171106
• Log P: 3.517111
• Molar Refractivity: 74.223 cm^3
• Polarizability: 27.1648 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.194

Product Information

• Purity: 95%