2-[(6-chloropyridazin-3-yl)sulfanyl]ethan-1-ol

• ChemBase ID: 308989
• Molecular Formular: C6H7ClN2OS
• Molecular Mass: 190.65058
• Monoisotopic Mass: 189.99676153
• SMILES: n1nc(Cl)ccc1SCCO
• Canonical SMILES: OCCSc1ccc(nn1)Cl
• InChI: InChI=1S/C6H7ClN2OS/c7-5-1-2-6(9-8-5)11-4-3-10/h1-2,10H,3-4H2
• InChIKey: BZISGAOCRJTPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloropyridazin-3-yl)sulfanyl]ethan-1-ol
• IUPAC Traditional name: 2-[(6-chloropyridazin-3-yl)sulfanyl]ethanol
• Synonyms: 2-[(6-chloro-3-pyridazinyl)thio]ethanol

Database IDs

• CAS Number: 17285-06-2
• MDL Number: MFCD12169734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87291235
• LogD (pH = 7.4): 0.8729125
• Log P: 0.8729125
• Molar Refractivity: 49.1984 cm^3
• Polarizability: 17.923761 Å^3
• Polar Surface Area: 46.01 Å^2