pyridine-2,6-dicarbothioic diS-acid

• ChemBase ID: 125237
• Molecular Formular: C7H5NO2S2
• Molecular Mass: 199.2501
• Monoisotopic Mass: 198.97617041
• SMILES: c1cc(nc(c1)C(=O)S)C(=O)S
• Canonical SMILES: SC(=O)c1cccc(n1)C(=O)S
• InChI: InChI=1S/C7H5NO2S2/c9-6(11)4-2-1-3-5(8-4)7(10)12/h1-3H,(H,9,11)(H,10,12)
• InChIKey: SSRIAMRLMUFTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-2,6-dicarbothioic diS-acid
• IUPAC Traditional name: 2,6-pyridinedicarbothioic acid
• Synonyms: PDTC; dithiopyridinedicarbothioic acid; 2,6-Pyridinedicarbothioic acid

Database IDs

• CAS Number: 69945-42-2
• PubChem SID: 162219587
• PubChem CID: 25202662; 10214455
• Chemspider ID: 8389947
• Wikipedia Title: 2,6-Pyridinedicarbothioic_acid

CALCULATED PROPERTIES

• Acid pKa: -5.4873056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74002296
• LogD (pH = 7.4): -0.42258355
• Log P: 1.8694686
• Molar Refractivity: 50.4971 cm^3
• Polarizability: 19.460829 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1000 g/L (5.02 mol/L) in water
• Apperance: White crystalline solid
• Melting Point: 97 - 99°C
• Boiling Point: 404.4°C
• Flash Point: 198.4°C (389.12°F)
• Density: 1.415 g/cm^3

Safety Information

• Main Hazard: acidic