pyridazine-3-thiol

• ChemBase ID: 114306
• Molecular Formular: C4H4N2S
• Molecular Mass: 112.15296
• Monoisotopic Mass: 112.00951914
• SMILES: n1ncccc1S
• Canonical SMILES: Sc1cccnn1
• InChI: InChI=1S/C4H4N2S/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)
• InChIKey: YQQSRZSUGBETRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridazine-3-thiol
• IUPAC Traditional name: pyridazine-3-thiol
• Synonyms: pyridazine-3-thiol

Database IDs

• CAS Number: 28544-77-6
• MDL Number: MFCD00962876; MFCD09754195
• PubChem SID: 162099615
• PubChem CID: 3648689

CALCULATED PROPERTIES

• Acid pKa: 7.020637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45100084
• LogD (pH = 7.4): -0.030077597
• Log P: 0.46346813
• Molar Refractivity: 32.0877 cm^3
• Polarizability: 11.605239 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.806
• Hydrophobicity(logP): 0.486

Product Information

• Purity: 95%; 95+%