2-chloro-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase ID: 260593
• Molecular Formular: C8H10ClNOS
• Molecular Mass: 203.6891
• Monoisotopic Mass: 203.01716263
• SMILES: c1(c(ccs1)C)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCc1sccc1C
• InChI: InChI=1S/C8H10ClNOS/c1-6-2-3-12-7(6)5-10-8(11)4-9/h2-3H,4-5H2,1H3,(H,10,11)
• InChIKey: KXPIAJPVRHFHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(3-methylthiophen-2-yl)methyl]acetamide
• Synonyms: 2-chloro-N-[(3-methylthiophen-2-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD18838633
• PubChem SID: 164316503
• PubChem CID: 54592474

CALCULATED PROPERTIES

• Acid pKa: 11.9843645
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8815073
• LogD (pH = 7.4): 1.8814974
• Log P: 1.8815074
• Molar Refractivity: 50.6595 cm^3
• Polarizability: 19.36061 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.658

Product Information

• Purity: 95%