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

• ChemBase ID: 232775
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: c1(NC(=O)CCl)c(cc(cc1C)SC#N)C
• Canonical SMILES: ClCC(=O)Nc1c(C)cc(cc1C)SC#N
• InChI: InChI=1S/C11H11ClN2OS/c1-7-3-9(16-6-13)4-8(2)11(7)14-10(15)5-12/h3-4H,5H2,1-2H3,(H,14,15)
• InChIKey: OCBBHLKACGBRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04625529
• PubChem SID: 164288685
• PubChem CID: 2405293

CALCULATED PROPERTIES

• Acid pKa: 13.395886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0725424
• LogD (pH = 7.4): 3.0725422
• Log P: 3.0725424
• Molar Refractivity: 69.622 cm^3
• Polarizability: 25.33209 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.885

Product Information

• Purity: 95%