3-chloro-6-(methylsulfanyl)pyridazine

• ChemBase ID: 272249
• Molecular Formular: C5H5ClN2S
• Molecular Mass: 160.6246
• Monoisotopic Mass: 159.98619685
• SMILES: n1nc(Cl)ccc1SC
• Canonical SMILES: CSc1ccc(nn1)Cl
• InChI: InChI=1S/C5H5ClN2S/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3
• InChIKey: CAZDNMWZZXLBSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(methylsulfanyl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(methylsulfanyl)pyridazine
• Synonyms: 3-chloro-6-(methylsulfanyl)pyridazine

Database IDs

• MDL Number: MFCD03931476
• PubChem SID: 164328159
• PubChem CID: 252475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8226998
• LogD (pH = 7.4): 1.8226999
• Log P: 1.8226999
• Molar Refractivity: 42.7029 cm^3
• Polarizability: 15.425905 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.109

Product Information

• Purity: 95%