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

• ChemBase ID: 252364
• Molecular Formular: C10H14ClNOS
• Molecular Mass: 231.74226
• Monoisotopic Mass: 231.04846275
• SMILES: c1(C(NC(=O)CCl)C(C)C)sccc1
• Canonical SMILES: ClCC(=O)NC(c1cccs1)C(C)C
• InChI: InChI=1S/C10H14ClNOS/c1-7(2)10(12-9(13)6-11)8-4-3-5-14-8/h3-5,7,10H,6H2,1-2H3,(H,12,13)
• InChIKey: YURBAVIBUICOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-methyl-1-(thiophen-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-methyl-1-(thiophen-2-yl)propyl]acetamide
• Synonyms: 2-chloro-N-(2-methyl-1-thien-2-ylpropyl)acetamide

Database IDs

• MDL Number: MFCD09389746
• PubChem SID: 164308274
• PubChem CID: 17570946

CALCULATED PROPERTIES

• Acid pKa: 11.277888
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6721556
• LogD (pH = 7.4): 2.6721053
• Log P: 2.6721563
• Molar Refractivity: 59.0327 cm^3
• Polarizability: 23.095684 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.446

Product Information

• Purity: 95%