3-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 250154
• Molecular Formular: C8H8Cl2N2O3S
• Molecular Mass: 283.13172
• Monoisotopic Mass: 281.96326849
• SMILES: c1(=O)n(ncc(c1Cl)Cl)C1CS(=O)(=O)CC1
• Canonical SMILES: Clc1cnn(c(=O)c1Cl)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C8H8Cl2N2O3S/c9-6-3-11-12(8(13)7(6)10)5-1-2-16(14,15)4-5/h3,5H,1-2,4H2
• InChIKey: OMIAKVZCMUVOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(4,5-dichloro-6-oxopyridazin-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 4,5-dichloro-2-(1,1-dioxidotetrahydrothien-3-yl)pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD07339523
• PubChem SID: 164306064
• PubChem CID: 16226719

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.22764175
• LogD (pH = 7.4): -0.22764175
• Log P: -0.22764175
• Molar Refractivity: 60.9912 cm^3
• Polarizability: 23.872145 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 233°C
• Hydrophobicity(logP): -1.624

Product Information

• Purity: 95%