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

• ChemBase ID: 260637
• Molecular Formular: C8H10ClNOS
• Molecular Mass: 203.6891
• Monoisotopic Mass: 203.01716263
• SMILES: s1c(ccc1C)CNC(=O)CCl
• Canonical SMILES: Cc1ccc(s1)CNC(=O)CCl
• InChI: InChI=1S/C8H10ClNOS/c1-6-2-3-7(12-6)5-10-8(11)4-9/h2-3H,4-5H2,1H3,(H,10,11)
• InChIKey: PDPMCFVSTNUZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16664742
• PubChem SID: 164316547
• PubChem CID: 50987728

CALCULATED PROPERTIES

• Acid pKa: 11.988674
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0139468
• LogD (pH = 7.4): 2.013937
• Log P: 2.0139468
• Molar Refractivity: 50.6746 cm^3
• Polarizability: 19.363934 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.708

Product Information

• Purity: 95%