2-chloro-N-[phenyl(thiophen-2-yl)methyl]acetamide

• ChemBase ID: 251673
• Molecular Formular: C13H12ClNOS
• Molecular Mass: 265.75848
• Monoisotopic Mass: 265.03281269
• SMILES: c1(C(NC(=O)CCl)c2ccccc2)sccc1
• Canonical SMILES: ClCC(=O)NC(c1cccs1)c1ccccc1
• InChI: InChI=1S/C13H12ClNOS/c14-9-12(16)15-13(11-7-4-8-17-11)10-5-2-1-3-6-10/h1-8,13H,9H2,(H,15,16)
• InChIKey: KQMOGKJRTUJKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[phenyl(thiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[phenyl(thiophen-2-yl)methyl]acetamide
• Synonyms: 2-chloro-N-[phenyl(thien-2-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD08271747
• PubChem SID: 164307583
• PubChem CID: 16226950

CALCULATED PROPERTIES

• Acid pKa: 10.448986
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1523218
• LogD (pH = 7.4): 3.1519828
• Log P: 3.152326
• Molar Refractivity: 69.9011 cm^3
• Polarizability: 27.1327 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.557

Product Information

• Purity: 95%