2-chloro-N-(2,5-dihydrothiophen-3-ylmethyl)-N-phenylacetamide

• ChemBase ID: 249395
• Molecular Formular: C13H14ClNOS
• Molecular Mass: 267.77436
• Monoisotopic Mass: 267.04846275
• SMILES: N(C(=O)CCl)(CC1=CCSC1)c1ccccc1
• Canonical SMILES: ClCC(=O)N(c1ccccc1)CC1=CCSC1
• InChI: InChI=1S/C13H14ClNOS/c14-8-13(16)15(9-11-6-7-17-10-11)12-4-2-1-3-5-12/h1-6H,7-10H2
• InChIKey: GBSKRLLCTCYAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,5-dihydrothiophen-3-ylmethyl)-N-phenylacetamide
• IUPAC Traditional name: 2-chloro-N-(2,5-dihydrothiophen-3-ylmethyl)-N-phenylacetamide
• Synonyms: 2-chloro-N-(2,5-dihydrothien-3-ylmethyl)-N-phenylacetamide

Database IDs

• MDL Number: MFCD06655771
• PubChem SID: 164305305
• PubChem CID: 4962344

CALCULATED PROPERTIES

• Acid pKa: 16.759813
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4652476
• LogD (pH = 7.4): 2.4652476
• Log P: 2.4652476
• Molar Refractivity: 73.9252 cm^3
• Polarizability: 28.327553 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.178

Product Information

• Purity: 95%