4,6-dimethyl-2-sulfanylidene-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 37039
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: c1c([nH]c(=S)c(c1C)C#N)C
• Canonical SMILES: Cc1cc(C)[nH]c(=S)c1C#N
• InChI: InChI=1S/C8H8N2S/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
• InChIKey: CZRHEROEPICLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-sulfanylidene-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
• Synonyms: 4,6-Dimethyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 54585-47-6
• MDL Number: MFCD00186534
• PubChem SID: 161000346
• PubChem CID: 676510

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.257588
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1640173
• LogD (pH = 7.4): 1.1634904
• Log P: 1.1640241
• Molar Refractivity: 51.1909 cm^3
• Polarizability: 18.681664 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 0.44

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%