3-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 124225
• Molecular Formular: C8H9ClN2O3S
• Molecular Mass: 248.68666
• Monoisotopic Mass: 248.00224084
• SMILES: S1(=O)(=O)CC(n2nc(ccc2=O)Cl)CC1
• Canonical SMILES: Clc1ccc(=O)n(n1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C8H9ClN2O3S/c9-7-1-2-8(12)11(10-7)6-3-4-15(13,14)5-6/h1-2,6H,3-5H2
• InChIKey: WHPXIXQVTVULOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(3-chloro-6-oxopyridazin-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 6-chloro-2-(1,1-dioxidotetrahydrothiophen-3-yl)pyridazin-3(2H)-one

Database IDs

• PubChem SID: 162218578
• PubChem CID: 49651996

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.85726714
• LogD (pH = 7.4): -0.85726714
• Log P: -0.85726714
• Molar Refractivity: 56.1925 cm^3
• Polarizability: 21.926105 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true