2-chloro-N-(3-cyano-4-methylthiophen-2-yl)acetamide

• ChemBase ID: 81566
• Molecular Formular: C8H7ClN2OS
• Molecular Mass: 214.67198
• Monoisotopic Mass: 213.99676153
• SMILES: s1c(c(c(c1)C)C#N)NC(=O)CCl
• Canonical SMILES: Cc1csc(c1C#N)NC(=O)CCl
• InChI: InChI=1S/C8H7ClN2OS/c1-5-4-13-8(6(5)3-10)11-7(12)2-9/h4H,2H2,1H3,(H,11,12)
• InChIKey: FBZRNYTVQPSPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-cyano-4-methylthiophen-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-cyano-4-methylthiophen-2-yl)acetamide
• Synonyms: N1-(3-Cyano-4-methylthien-2-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00104996
• PubChem SID: 162068685
• PubChem CID: 2777459

CALCULATED PROPERTIES

• Acid pKa: 10.129402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0642457
• LogD (pH = 7.4): 2.0634868
• Log P: 2.0642555
• Molar Refractivity: 52.7027 cm^3
• Polarizability: 19.409157 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful