2-chloro-N-(trimethylthiophen-2-yl)acetamide

• ChemBase ID: 283198
• Molecular Formular: C9H12ClNOS
• Molecular Mass: 217.71568
• Monoisotopic Mass: 217.03281269
• SMILES: c1(sc(c(c1C)C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C)C)C
• InChI: InChI=1S/C9H12ClNOS/c1-5-6(2)9(13-7(5)3)11-8(12)4-10/h4H2,1-3H3,(H,11,12)
• InChIKey: ADWGRUBYFQEQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441763
• PubChem SID: 180668729
• PubChem CID: 54595666

CALCULATED PROPERTIES

• Acid pKa: 11.044728
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3674402
• LogD (pH = 7.4): 3.367348
• Log P: 3.3674414
• Molar Refractivity: 57.0786 cm^3
• Polarizability: 21.029093 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.351

Product Information

• Purity: 95%