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

• ChemBase ID: 28244
• Molecular Formular: C8H10ClNOS
• Molecular Mass: 203.6891
• Monoisotopic Mass: 203.01716263
• SMILES: C(=O)(NCc1sccc1)CCCl
• Canonical SMILES: ClCCC(=O)NCc1cccs1
• InChI: InChI=1S/C8H10ClNOS/c9-4-3-8(11)10-6-7-2-1-5-12-7/h1-2,5H,3-4,6H2,(H,10,11)
• InChIKey: XPMKYTIFCFPCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(thiophen-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(thiophen-2-ylmethyl)propanamide
• Synonyms: 3-chloro-N-(2-thienylmethyl)propanamide; 3-Chloro-N-(thien-2-ylmethyl)propanamide

Database IDs

• CAS Number: 21403-26-9
• MDL Number: MFCD03394727
• PubChem SID: 160991551
• PubChem CID: 4130890

CALCULATED PROPERTIES

• Acid pKa: 13.739217
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6050987
• LogD (pH = 7.4): 1.6050986
• Log P: 1.6050987
• Molar Refractivity: 50.3177 cm^3
• Polarizability: 19.437126 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false