4-methyl-6-oxo-2-sulfanyl-1,6-dihydropyridine-3-carbonitrile; morpholine

• ChemBase ID: 255446
• Molecular Formular: C11H15N3O2S
• Molecular Mass: 253.3207
• Monoisotopic Mass: 253.08849774
• SMILES: c1(c([nH]c(=O)cc1C)S)C#N.N1CCOCC1
• Canonical SMILES: C1CNCCO1.N#Cc1c(C)cc(=O)[nH]c1S
• InChI: InChI=1S/C7H6N2OS.C4H9NO/c1-4-2-6(10)9-7(11)5(4)3-8;1-3-6-4-2-5-1/h2H,1H3,(H2,9,10,11);5H,1-4H2
• InChIKey: RVLHUDBMQIRYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-oxo-2-sulfanyl-1,6-dihydropyridine-3-carbonitrile; morpholine
• IUPAC Traditional name: 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile; morpholine
• Synonyms: 2-mercapto-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile compound with morpholine (1:1)

Database IDs

• MDL Number: MFCD00716333
• PubChem SID: 164311356
• PubChem CID: 11847247

CALCULATED PROPERTIES

• Acid pKa: 6.865718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.552584
• LogD (pH = 7.4): -0.24337912
• Log P: 0.5693885
• Molar Refractivity: 54.7113 cm^3
• Polarizability: 16.559423 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.533

Product Information

• Purity: 95%