7,7-dimethyl-2-sulfanylidene-1H,2H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 58665
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: O1C(Cc2c(C1)cc(C#N)c(=S)[nH]2)(C)C
• Canonical SMILES: N#Cc1cc2COC(Cc2[nH]c1=S)(C)C
• InChI: InChI=1S/C11H12N2OS/c1-11(2)4-9-8(6-14-11)3-7(5-12)10(15)13-9/h3H,4,6H2,1-2H3,(H,13,15)
• InChIKey: AANBKZHRRDCEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-sulfanylidene-1H,2H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 7,7-dimethyl-2-sulfanylidene-1H,5H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• Synonyms: 7,7-Dimethyl-2-thioxo-1,5,7,8-tetrahydro-2H-pyrano[4,3-b]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD01560876
• PubChem SID: 162063428
• PubChem CID: 658160

CALCULATED PROPERTIES

• Acid pKa: 10.094423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7551482
• LogD (pH = 7.4): 0.7543812
• Log P: 0.75515795
• Molar Refractivity: 64.9216 cm^3
• Polarizability: 24.159477 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false