6-methyl-1,3-benzothiazole

• ChemBase ID: 813477
• Molecular Formular: C8H7NS
• Molecular Mass: 149.21288
• Monoisotopic Mass: 149.02992023
• SMILES: c12scnc1ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)scn2
• InChI: InChI=1S/C8H7NS/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3
• InChIKey: IVKILQAPNDCUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,3-benzothiazole
• IUPAC Traditional name: 6-methyl-1,3-benzothiazole
• Synonyms: 6-METHYLBENZOTHIAZOLE

Database IDs

• CAS Number: 2942-15-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6266396
• LogD (pH = 7.4): 2.62689
• Log P: 2.626893
• Molar Refractivity: 42.1699 cm^3
• Polarizability: 17.401255 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%