5,6-dimethyl-1,3-benzothiazole-2-thiol

• ChemBase ID: 294526
• Molecular Formular: C9H9NS2
• Molecular Mass: 195.30446
• Monoisotopic Mass: 195.01764129
• SMILES: Sc1nc2cc(C)c(C)cc2s1
• Canonical SMILES: Sc1sc2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C9H9NS2/c1-5-3-7-8(4-6(5)2)12-9(11)10-7/h3-4H,1-2H3,(H,10,11)
• InChIKey: FFQWZJULSCUVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1,3-benzothiazole-2-thiol
• IUPAC Traditional name: 5,6-dimethyl-1,3-benzothiazole-2-thiol
• Synonyms: 5,6-Dimethylbenzo[d]thiazole-2-thiol

Database IDs

• CAS Number: 80087-70-3
• PubChem SID: 180680057
• PubChem CID: 21029261

CALCULATED PROPERTIES

• Acid pKa: 7.7241416
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.915186
• LogD (pH = 7.4): 3.7568955
• Log P: 3.9177718
• Molar Refractivity: 54.6942 cm^3
• Polarizability: 22.22639 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%