3-chloro-6-(propan-2-ylsulfanyl)pyridazine

• ChemBase ID: 269376
• Molecular Formular: C7H9ClN2S
• Molecular Mass: 188.67776
• Monoisotopic Mass: 188.01749698
• SMILES: n1nc(Cl)ccc1SC(C)C
• Canonical SMILES: CC(Sc1ccc(nn1)Cl)C
• InChI: InChI=1S/C7H9ClN2S/c1-5(2)11-7-4-3-6(8)9-10-7/h3-5H,1-2H3
• InChIKey: BMIOHDPZNFMJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(propan-2-ylsulfanyl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(isopropylsulfanyl)pyridazine
• Synonyms: 3-chloro-6-(propan-2-ylsulfanyl)pyridazine

Database IDs

• MDL Number: MFCD12798237
• PubChem SID: 164325286
• PubChem CID: 22425634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.388527
• LogD (pH = 7.4): 2.388527
• Log P: 2.388527
• Molar Refractivity: 51.9687 cm^3
• Polarizability: 19.091835 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 1.947

Product Information

• Purity: 95%