6-[4-(methylsulfanyl)phenyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 124036
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: n1[nH]c(=O)ccc1c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C11H10N2OS/c1-15-9-4-2-8(3-5-9)10-6-7-11(14)13-12-10/h2-7H,1H3,(H,13,14)
• InChIKey: AJCIEWUTAOHHJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(methylsulfanyl)phenyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[4-(methylsulfanyl)phenyl]-2H-pyridazin-3-one
• Synonyms: 6-(4-(methylthio)phenyl)pyridazin-3(2H)-one

Database IDs

• PubChem SID: 162218389
• PubChem CID: 49651949

CALCULATED PROPERTIES

• Acid pKa: 10.345408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9880939
• LogD (pH = 7.4): 1.9876636
• Log P: 1.9880997
• Molar Refractivity: 63.4623 cm^3
• Polarizability: 23.528233 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true