2-[(cyanomethyl)sulfanyl]pyridin-1-ium-1-olate

• ChemBase ID: 82360
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: [n+]1(ccccc1SCC#N)[O-]
• Canonical SMILES: N#CCSc1cccc[n+]1[O-]
• InChI: InChI=1S/C7H6N2OS/c8-4-6-11-7-3-1-2-5-9(7)10/h1-3,5H,6H2
• InChIKey: RQXNZNNQTMMIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyanomethyl)sulfanyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-[(cyanomethyl)sulfanyl]pyridin-1-ium-1-olate
• Synonyms: 2-[(cyanomethyl)thio]pyridinium-1-olate

Database IDs

• MDL Number: MFCD00173107
• PubChem SID: 162069479
• PubChem CID: 556111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.044890843
• LogD (pH = 7.4): -0.044890154
• Log P: -0.044890147
• Molar Refractivity: 44.7828 cm^3
• Polarizability: 16.503412 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true