3-nitropyridine-4-thiol

• ChemBase ID: 265340
• Molecular Formular: C5H4N2O2S
• Molecular Mass: 156.16246
• Monoisotopic Mass: 155.99934838
• SMILES: [N+](=O)(c1c(S)ccnc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnccc1S
• InChI: InChI=1S/C5H4N2O2S/c8-7(9)4-3-6-2-1-5(4)10/h1-3H,(H,6,10)
• InChIKey: WWDZCQQUTFWNQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitropyridine-4-thiol
• IUPAC Traditional name: 3-nitropyridine-4-thiol
• Synonyms: 3-nitropyridine-4-thiol

Database IDs

• MDL Number: MFCD00661353
• PubChem SID: 164321250
• PubChem CID: 819357

CALCULATED PROPERTIES

• Acid pKa: 4.5755806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0656465
• LogD (pH = 7.4): -0.62110406
• Log P: 0.7887648
• Molar Refractivity: 39.2356 cm^3
• Polarizability: 14.409795 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.39

Product Information

• Purity: 95%