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

• ChemBase ID: 53258
• Molecular Formular: C6H4N2S2
• Molecular Mass: 168.23936
• Monoisotopic Mass: 167.98159014
• SMILES: c1ccc2c(n1)[nH]c(=S)s2
• Canonical SMILES: S=c1sc2c([nH]1)nccc2
• InChI: InChI=1S/C6H4N2S2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9)
• InChIKey: RQVPXSDOJUXHLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99158-61-9
• MDL Number: MFCD14707651
• PubChem SID: 162058021
• PubChem CID: 21202625

CALCULATED PROPERTIES

• Acid pKa: 12.322059
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.25594
• LogD (pH = 7.4): 2.2561612
• Log P: 2.256169
• Molar Refractivity: 48.855 cm^3
• Polarizability: 18.184332 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%