6-methyl-1,3-benzothiazole-2-thiol

• ChemBase ID: 807646
• Molecular Formular: C8H7NS2
• Molecular Mass: 181.27788
• Monoisotopic Mass: 181.00199123
• SMILES: c12sc(nc1ccc(c2)C)S
• Canonical SMILES: Cc1ccc2c(c1)sc(n2)S
• InChI: InChI=1S/C8H7NS2/c1-5-2-3-6-7(4-5)11-8(10)9-6/h2-4H,1H3,(H,9,10)
• InChIKey: KECHYAFVYLLNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,3-benzothiazole-2-thiol
• IUPAC Traditional name: 6-methyl-1,3-benzothiazole-2-thiol
• Synonyms: 6-METHYL-2-MERCAPTOBENZOTHIAZOLE

Database IDs

• CAS Number: 2268-79-3

CALCULATED PROPERTIES

• Acid pKa: 7.620122
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4011557
• LogD (pH = 7.4): 3.209277
• Log P: 3.4043503
• Molar Refractivity: 49.653 cm^3
• Polarizability: 20.462807 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%