5,6-dimethyl-3-sulfanylpyridazine-4-carbonitrile

• ChemBase ID: 254121
• Molecular Formular: C7H7N3S
• Molecular Mass: 165.21558
• Monoisotopic Mass: 165.03606824
• SMILES: c1(c(nnc(c1C)C)S)C#N
• Canonical SMILES: N#Cc1c(S)nnc(c1C)C
• InChI: InChI=1S/C7H7N3S/c1-4-5(2)9-10-7(11)6(4)3-8/h1-2H3,(H,10,11)
• InChIKey: IESXQDZTSAQWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-sulfanylpyridazine-4-carbonitrile
• IUPAC Traditional name: 5,6-dimethyl-3-sulfanylpyridazine-4-carbonitrile
• Synonyms: 3-mercapto-5,6-dimethylpyridazine-4-carbonitrile

Database IDs

• MDL Number: MFCD09802065
• PubChem SID: 164310031
• PubChem CID: 25648977

CALCULATED PROPERTIES

• Acid pKa: 6.8496485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94608927
• LogD (pH = 7.4): 0.36050886
• Log P: 0.9643559
• Molar Refractivity: 47.442 cm^3
• Polarizability: 16.979223 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.092

Product Information

• Purity: 95%