1H,2H-[1,3]thiazolo[5,4-b]pyridine-2-thione

• ChemBase ID: 287445
• Molecular Formular: C6H4N2S2
• Molecular Mass: 168.23936
• Monoisotopic Mass: 167.98159014
• SMILES: S=c1[nH]c2c(s1)nccc2
• Canonical SMILES: S=c1sc2c([nH]1)cccn2
• InChI: InChI=1S/C6H4N2S2/c9-6-8-4-2-1-3-7-5(4)10-6/h1-3H,(H,8,9)
• InChIKey: WITYIAHCBUYCSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H-[1,3]thiazolo[5,4-b]pyridine-2-thione
• IUPAC Traditional name: 1H-[1,3]thiazolo[5,4-b]pyridine-2-thione
• Synonyms: Thiazolo[5,4-b]pyridine-2(1H)-thione

Database IDs

• CAS Number: 57135-09-8
• PubChem SID: 180672976
• PubChem CID: 2782239

CALCULATED PROPERTIES

• Acid pKa: 10.727049
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.232975
• LogD (pH = 7.4): 2.2556744
• Log P: 2.256169
• Molar Refractivity: 48.855 cm^3
• Polarizability: 18.192495 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%