5-chloro-3-nitropyridine-2-thiol

• ChemBase ID: 807282
• Molecular Formular: C5H3ClN2O2S
• Molecular Mass: 190.60752
• Monoisotopic Mass: 189.96037603
• SMILES: n1c(c(cc(c1)Cl)[N+](=O)[O-])S
• Canonical SMILES: Clc1cnc(c(c1)[N+](=O)[O-])S
• InChI: InChI=1S/C5H3ClN2O2S/c6-3-1-4(8(9)10)5(11)7-2-3/h1-2H,(H,7,11)
• InChIKey: WAHCGSRNMUPTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-nitropyridine-2-thiol
• IUPAC Traditional name: 5-chloro-3-nitropyridine-2-thiol
• Synonyms: 5-CHLORO-3-NITRO-PYRIDINE-2-THIOL

CALCULATED PROPERTIES

• Acid pKa: 6.147016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.902637
• LogD (pH = 7.4): 0.9336662
• Log P: 1.987267
• Molar Refractivity: 43.3497 cm^3
• Polarizability: 16.398603 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%