2-sulfanylpyridin-1-ium-1-olate sodium

• ChemBase ID: 180029
• Molecular Formular: C5H5NNaOS
• Molecular Mass: 150.15407
• Monoisotopic Mass: 149.99895407
• SMILES: [Na].c1(cccc[n+]1[O-])S
• Canonical SMILES: Sc1cccc[n+]1[O-].[Na]
• InChI: InChI=1S/C5H5NOS.Na/c7-6-4-2-1-3-5(6)8;/h1-4,8H
• InChIKey: XDILZEPJCPEDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylpyridin-1-ium-1-olate sodium
• IUPAC Traditional name: 2-mercaptopyridine n-oxide sodium
• Synonyms: 2-Mercaptopyridine-N-oxide Sodium

Database IDs

• CAS Number: 3811-73-2
• PubChem SID: 164235939
• PubChem CID: 44782648

CALCULATED PROPERTIES

• Acid pKa: 4.9662027
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.39739874
• LogD (pH = 7.4): -1.1916243
• Log P: 0.19550161
• Molar Refractivity: 34.8222 cm^3
• Polarizability: 12.957596 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true