2-chloro-N-(thiophen-2-ylmethyl)propanamide

• ChemBase ID: 251745
• Molecular Formular: C8H10ClNOS
• Molecular Mass: 203.6891
• Monoisotopic Mass: 203.01716263
• SMILES: C(=O)(NCc1sccc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NCc1cccs1
• InChI: InChI=1S/C8H10ClNOS/c1-6(9)8(11)10-5-7-3-2-4-12-7/h2-4,6H,5H2,1H3,(H,10,11)
• InChIKey: FTWRCCDSFPYNQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(thiophen-2-ylmethyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(thiophen-2-ylmethyl)propanamide
• Synonyms: 2-chloro-N-(thien-2-ylmethyl)propanamide

Database IDs

• MDL Number: MFCD08256162
• PubChem SID: 164307655
• PubChem CID: 16227001

CALCULATED PROPERTIES

• Acid pKa: 11.715962
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9368501
• LogD (pH = 7.4): 1.9368317
• Log P: 1.9368503
• Molar Refractivity: 50.1122 cm^3
• Polarizability: 19.440567 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.738

Product Information

• Purity: 95%