2-sulfanylpyridin-3-ol

• ChemBase ID: 799135
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: n1c(c(ccc1)O)S
• Canonical SMILES: Oc1cccnc1S
• InChI: InChI=1S/C5H5NOS/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)
• InChIKey: MARYDOMJDFATPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylpyridin-3-ol
• IUPAC Traditional name: 2-sulfanylpyridin-3-ol
• Synonyms: 2-mercaptopyridin-3-ol

Database IDs

• CAS Number: 23003-22-7

CALCULATED PROPERTIES

• Acid pKa: 7.1960006
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.120579
• LogD (pH = 7.4): 0.7496071
• Log P: 1.1396728
• Molar Refractivity: 34.2053 cm^3
• Polarizability: 13.0996 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%