sodium quinolin-8-ylsulfanide

• ChemBase ID: 252269
• Molecular Formular: C9H6NNaS
• Molecular Mass: 183.20541
• Monoisotopic Mass: 183.01186448
• SMILES: c12ncccc2cccc1[S-].[Na+]
• Canonical SMILES: [S-]c1cccc2c1nccc2.[Na+]
• InChI: InChI=1S/C9H7NS.Na/c11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-6,11H;/q;+1/p-1
• InChIKey: OZTYZHDQWUOIDB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium quinolin-8-ylsulfanide
• IUPAC Traditional name: sodium quinolin-8-ylsulfanide
• Synonyms: sodium quinoline-8-thiolate

Database IDs

• CAS Number: 2801-16-3
• MDL Number: MFCD00466106
• PubChem SID: 164308179
• PubChem CID: 23680275

CALCULATED PROPERTIES

• Acid pKa: 6.286193
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.150127
• LogD (pH = 7.4): 1.2466584
• Log P: 2.2241077
• Molar Refractivity: 45.1514 cm^3
• Polarizability: 20.429802 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 303 - 305°C
• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%