2-chloro-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-phenylacetamide

• ChemBase ID: 121572
• Molecular Formular: C12H12ClNO3S
• Molecular Mass: 285.74658
• Monoisotopic Mass: 285.02264193
• SMILES: S1(=O)(=O)CC(C=C1)N(C(=O)CCl)c1ccccc1
• Canonical SMILES: ClCC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H12ClNO3S/c13-8-12(15)14(10-4-2-1-3-5-10)11-6-7-18(16,17)9-11/h1-7,11H,8-9H2
• InChIKey: BEWCQLPDQMWGKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-phenylacetamide
• IUPAC Traditional name: 2-chloro-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-phenylacetamide
• Synonyms: 2-chloro-N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-N-phenylacetamide; 2-chloro-N-(1,1-dioxido-2,3-dihydrothien-3-yl)-N-phenylacetamide

Database IDs

• MDL Number: MFCD01648601
• PubChem SID: 162215925
• PubChem CID: 2772171

CALCULATED PROPERTIES

• Acid pKa: 14.651985
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.70861447
• LogD (pH = 7.4): 0.7086144
• Log P: 0.70861447
• Molar Refractivity: 69.2512 cm^3
• Polarizability: 27.664932 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.69

Product Information

• Purity: 95%