2-chloro-N-[1-(thiophen-2-yl)ethyl]acetamide

• ChemBase ID: 241288
• Molecular Formular: C8H10ClNOS
• Molecular Mass: 203.6891
• Monoisotopic Mass: 203.01716263
• SMILES: c1(sccc1)C(NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)NC(c1cccs1)C
• InChI: InChI=1S/C8H10ClNOS/c1-6(10-8(11)5-9)7-3-2-4-12-7/h2-4,6H,5H2,1H3,(H,10,11)
• InChIKey: VRCUYEBCUHAHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(thiophen-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(thiophen-2-yl)ethyl]acetamide
• Synonyms: 2-chloro-N-(1-thien-2-ylethyl)acetamide

Database IDs

• MDL Number: MFCD06364951
• PubChem SID: 164297198
• PubChem CID: 4961595

CALCULATED PROPERTIES

• Acid pKa: 11.270346
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7846605
• LogD (pH = 7.4): 1.7846092
• Log P: 1.784661
• Molar Refractivity: 50.0371 cm^3
• Polarizability: 19.439575 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.518

Product Information

• Purity: 95%