4,4-dimethyl-2-oxo-6-sulfanyl-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile

• ChemBase ID: 250183
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: C1(=C(NC(=O)C(C1(C)C)C#N)S)C#N
• Canonical SMILES: N#CC1C(=O)NC(=C(C1(C)C)C#N)S
• InChI: InChI=1S/C9H9N3OS/c1-9(2)5(3-10)7(13)12-8(14)6(9)4-11/h5,14H,1-2H3,(H,12,13)
• InChIKey: JCIMRNXKDSCXIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-2-oxo-6-sulfanyl-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile
• IUPAC Traditional name: 4,4-dimethyl-2-oxo-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile
• Synonyms: 6-mercapto-4,4-dimethyl-2-oxo-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile

Database IDs

• MDL Number: MFCD01056883
• PubChem SID: 164306093
• PubChem CID: 2849256

CALCULATED PROPERTIES

• Acid pKa: 5.6754065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4886011
• LogD (pH = 7.4): -0.9813324
• Log P: 0.7078977
• Molar Refractivity: 63.6307 cm^3
• Polarizability: 20.350042 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.23

Product Information

• Purity: 95%