2-chloro-N-[4-(cyanosulfanyl)-2,6-diethylphenyl]acetamide

• ChemBase ID: 233830
• Molecular Formular: C13H15ClN2OS
• Molecular Mass: 282.789
• Monoisotopic Mass: 282.05936179
• SMILES: c1(NC(=O)CCl)c(cc(cc1CC)SC#N)CC
• Canonical SMILES: CCc1cc(SC#N)cc(c1NC(=O)CCl)CC
• InChI: InChI=1S/C13H15ClN2OS/c1-3-9-5-11(18-8-15)6-10(4-2)13(9)16-12(17)7-14/h5-6H,3-4,7H2,1-2H3,(H,16,17)
• InChIKey: HNHGKDLYTVHWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04625426
• PubChem SID: 164289740
• PubChem CID: 2404975

CALCULATED PROPERTIES

• Acid pKa: 13.2838335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.96168
• LogD (pH = 7.4): 3.9616792
• Log P: 3.96168
• Molar Refractivity: 78.824 cm^3
• Polarizability: 28.998974 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.503

Product Information

• Purity: 95%