4-(furan-2-yl)-6-oxo-2-sulfanyl-1,4,5,6-tetrahydropyridine-3-carbonitrile

• ChemBase ID: 244622
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: C1(=C(NC(=O)CC1c1occc1)S)C#N
• Canonical SMILES: N#CC1=C(S)NC(=O)CC1c1ccco1
• InChI: InChI=1S/C10H8N2O2S/c11-5-7-6(8-2-1-3-14-8)4-9(13)12-10(7)15/h1-3,6,15H,4H2,(H,12,13)
• InChIKey: CPJUMRWBAYZYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-6-oxo-2-sulfanyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
• IUPAC Traditional name: 4-(furan-2-yl)-6-oxo-2-sulfanyl-4,5-dihydro-1H-pyridine-3-carbonitrile
• Synonyms: 4-(2-furyl)-2-mercapto-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD06660515
• PubChem SID: 164300532
• PubChem CID: 4961791

CALCULATED PROPERTIES

• Acid pKa: 6.865957
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.714355
• LogD (pH = 7.4): 0.18142727
• Log P: 0.7313197
• Molar Refractivity: 66.4475 cm^3
• Polarizability: 21.443697 Å^3
• Polar Surface Area: 66.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.162

Product Information

• Purity: 95%