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

• ChemBase ID: 121571
• Molecular Formular: C6H8ClNO3S
• Molecular Mass: 209.65062
• Monoisotopic Mass: 208.9913418
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C6H8ClNO3S/c7-3-6(9)8-5-1-2-12(10,11)4-5/h1-2,5H,3-4H2,(H,8,9)
• InChIKey: PMGOLXUFJBBKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215924
• PubChem CID: 2772168

CALCULATED PROPERTIES

• Acid pKa: 10.493017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1730239
• LogD (pH = 7.4): -1.1733305
• Log P: -1.1730201
• Molar Refractivity: 44.5769 cm^3
• Polarizability: 18.217402 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true