6-methyl-2,3-dihydropyridazine-3-thione

• ChemBase ID: 278879
• Molecular Formular: C5H6N2S
• Molecular Mass: 126.17954
• Monoisotopic Mass: 126.0251692
• SMILES: n1[nH]c(=S)ccc1C
• Canonical SMILES: Cc1ccc(=S)[nH]n1
• InChI: InChI=1S/C5H6N2S/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8)
• InChIKey: FXQINRXVWWPGIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3-dihydropyridazine-3-thione
• IUPAC Traditional name: 6-methyl-2H-pyridazine-3-thione
• Synonyms: 6-methyl-2,3-dihydropyridazine-3-thione

Database IDs

• MDL Number: MFCD00234112
• PubChem SID: 164334789
• PubChem CID: 817144

CALCULATED PROPERTIES

• Acid pKa: 8.249569
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5921806
• LogD (pH = 7.4): 0.5424673
• Log P: 0.592972
• Molar Refractivity: 38.4283 cm^3
• Polarizability: 14.277638 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.114

Product Information

• Purity: 95%