thieno[3,2-b]pyridine-6-thiol

• ChemBase ID: 276845
• Molecular Formular: C7H5NS2
• Molecular Mass: 167.2513
• Monoisotopic Mass: 166.98634117
• SMILES: n1c2c(scc2)cc(c1)S
• Canonical SMILES: Sc1cnc2c(c1)scc2
• InChI: InChI=1S/C7H5NS2/c9-5-3-7-6(8-4-5)1-2-10-7/h1-4,9H
• InChIKey: JTIZEWWKHGVTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[3,2-b]pyridine-6-thiol
• IUPAC Traditional name: thieno[3,2-b]pyridine-6-thiol
• Synonyms: thieno[3,2-b]pyridine-6-thiol

Database IDs

• MDL Number: MFCD19382303
• PubChem SID: 164332755
• PubChem CID: 54594373

CALCULATED PROPERTIES

• Acid pKa: 6.0301466
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0023508
• LogD (pH = 7.4): 0.99628156
• Log P: 2.1106558
• Molar Refractivity: 44.879 cm^3
• Polarizability: 18.650707 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.9

Product Information

• Purity: 95%