2-chloro-N-[2-(thiophen-2-yl)ethyl]propanamide

• ChemBase ID: 249390
• Molecular Formular: C9H12ClNOS
• Molecular Mass: 217.71568
• Monoisotopic Mass: 217.03281269
• SMILES: C(=O)(NCCc1sccc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NCCc1cccs1
• InChI: InChI=1S/C9H12ClNOS/c1-7(10)9(12)11-5-4-8-3-2-6-13-8/h2-3,6-7H,4-5H2,1H3,(H,11,12)
• InChIKey: LQONMZBNDVUHIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655767
• PubChem SID: 164305300
• PubChem CID: 4962340

CALCULATED PROPERTIES

• Acid pKa: 13.084628
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2255116
• LogD (pH = 7.4): 2.2255106
• Log P: 2.2255116
• Molar Refractivity: 54.9776 cm^3
• Polarizability: 21.267658 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.807

Product Information

• Purity: 95%