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

• ChemBase ID: 121573
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: S1(=O)(=O)CC(N(C(=O)CCl)c2ccccc2)CC1
• Canonical SMILES: ClCC(=O)N(C1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C12H14ClNO3S/c13-8-12(15)14(10-4-2-1-3-5-10)11-6-7-18(16,17)9-11/h1-5,11H,6-9H2
• InChIKey: KDRMKEHJVHITKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-phenylacetamide
• IUPAC Traditional name: 2-chloro-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-phenylacetamide
• Synonyms: 2-chloro-N-(1,1-dioxidotetrahydrothien-3-yl)-N-phenylacetamide; 2-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-phenylacetamide

Database IDs

• MDL Number: MFCD03038715
• PubChem SID: 162215926
• PubChem CID: 2772172

CALCULATED PROPERTIES

• Acid pKa: 16.758116
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39244968
• LogD (pH = 7.4): 0.39244968
• Log P: 0.39244968
• Molar Refractivity: 69.3411 cm^3
• Polarizability: 27.914003 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 0.666

Product Information

• Purity: 95%