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

• ChemBase ID: 260716
• Molecular Formular: C9H12ClNOS
• Molecular Mass: 217.71568
• Monoisotopic Mass: 217.03281269
• SMILES: s1c(ccc1CC)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCc1ccc(s1)CC
• InChI: InChI=1S/C9H12ClNOS/c1-2-7-3-4-8(13-7)6-11-9(12)5-10/h3-4H,2,5-6H2,1H3,(H,11,12)
• InChIKey: UNBGMRZSTIDDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380589
• PubChem SID: 164316626
• PubChem CID: 50987845

CALCULATED PROPERTIES

• Acid pKa: 12.088848
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4585154
• LogD (pH = 7.4): 2.4585075
• Log P: 2.4585154
• Molar Refractivity: 55.1986 cm^3
• Polarizability: 21.189934 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.237

Product Information

• Purity: 95%