2-(acetylsulfanyl)-4-cyanopyridin-1-ium-1-olate

• ChemBase ID: 168203
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: c1c[n+](c(cc1C#N)SC(=O)C)[O-]
• Canonical SMILES: [O-][n+]1ccc(cc1SC(=O)C)C#N
• InChI: InChI=1S/C8H6N2O2S/c1-6(11)13-8-4-7(5-9)2-3-10(8)12/h2-4H,1H3
• InChIKey: BFVDKYNUOROCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetylsulfanyl)-4-cyanopyridin-1-ium-1-olate
• IUPAC Traditional name: 2-(acetylsulfanyl)-4-cyanopyridin-1-ium-1-olate
• Synonyms: Ethanethioic Acid S-(4-Cyano-1-oxido-2-pyridinyl) Ester

Database IDs

• CAS Number: 1186127-88-7
• PubChem SID: 162262335
• PubChem CID: 71316438

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.04020611
• Log P: 0.04020611
• Molar Refractivity: 50.1097 cm^3
• Polarizability: 18.613888 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.04020604

DETAILS

Toronto Research Chemicals - E676450

Ethanethioic Acid S-(4-Cyano-1-oxido-2-pyridinyl) Ester is a 4-substituted 1-acyloxypyridine-2(1H)-thione used in the computational studies of substituent effect on electronic absorption spectra.

REFERENCES

• Edrissi, M., et al.: Microchem. J., 16, 536 (1971)
• Hansch, C., et al.: Chem. Rev., 91, 165 (1971)