1,2-dihydropyridine-2-thione

• ChemBase ID: 125274
• Molecular Formular: C5H5NS
• Molecular Mass: 111.1649
• Monoisotopic Mass: 111.01427017
• SMILES: S=c1cccc[nH]1
• Canonical SMILES: S=c1cccc[nH]1
• InChI: InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
• InChIKey: WHMDPDGBKYUEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydropyridine-2-thione
• IUPAC Traditional name: 2(1H)-pyridinethione
• Synonyms: 2-thiopyridine; 2-thiopyridone; pyrid-2-thione; 2-pyridyl mercaptan; 2-pyridinethiol; 2-pyridinethione; 2-Mercaptopyridine; 2(1H)-Pyridinethione; 1H-Pyridine-2-thione; 2-Mercaptopyridine; Alrithiol-2; NSC 41337; WR 608; 2-Thiopyridone

Database IDs

• CAS Number: 2637-34-5
• PubChem SID: 162219624
• PubChem CID: 2723698
• CHEBI ID: 45223
• CHEMBL: 1235541
• Chemspider ID: 2005897
• DrugBank ID: DB03329
• Wikipedia Title: 2-Mercaptopyridine

CALCULATED PROPERTIES

• Acid pKa: 10.78083
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.90672946
• LogD (pH = 7.4): 0.90657145
• Log P: 0.9067315
• Molar Refractivity: 36.0362 cm^3
• Polarizability: 13.3338995 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 50 g/L in water; Chloroform; Dichloromethane; Methanol
• Apperance: yellow crystalline powder; Yellow Solid
• Melting Point: 128-130°C (400-403 K)

DETAILS

Toronto Research Chemicals - T368290

Can be used to coat porous media to purify plasmid DNA.

REFERENCES

• Li, Y. et al.: J. Appl. Polym. Sci., 104, 2205 (2007).