2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide

• ChemBase ID: 233922
• Molecular Formular: C9H6ClN3OS
• Molecular Mass: 239.68144
• Monoisotopic Mass: 238.99201051
• SMILES: c1(c(c(c(s1)C#N)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C#N)C)C#N
• InChI: InChI=1S/C9H6ClN3OS/c1-5-6(3-11)9(13-8(14)2-10)15-7(5)4-12/h2H2,1H3,(H,13,14)
• InChIKey: YJFWQWAWGIMLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide
• Synonyms: 2-chloro-N-(3,5-dicyano-4-methylthien-2-yl)acetamide

Database IDs

• MDL Number: MFCD05261225
• PubChem SID: 164289832
• PubChem CID: 2427273

CALCULATED PROPERTIES

• Acid pKa: 10.032734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.052779
• LogD (pH = 7.4): 2.051831
• Log P: 2.052791
• Molar Refractivity: 58.2084 cm^3
• Polarizability: 21.292719 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.094

Product Information

• Purity: 95%