2-chloro-N-[(5-chlorothiophen-2-yl)methyl]acetamide

• ChemBase ID: 260595
• Molecular Formular: C7H7Cl2NOS
• Molecular Mass: 224.10758
• Monoisotopic Mass: 222.96254021
• SMILES: s1c(ccc1CNC(=O)CCl)Cl
• Canonical SMILES: ClCC(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C7H7Cl2NOS/c8-3-7(11)10-4-5-1-2-6(9)12-5/h1-2H,3-4H2,(H,10,11)
• InChIKey: DIJMRXLOJQVOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]acetamide
• Synonyms: 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD18089370
• PubChem SID: 164316505
• PubChem CID: 50988904

CALCULATED PROPERTIES

• Acid pKa: 10.5861025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1381235
• LogD (pH = 7.4): 2.137876
• Log P: 2.1381266
• Molar Refractivity: 49.583 cm^3
• Polarizability: 19.624512 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.964

Product Information

• Purity: 95%