1-methyl-1λ4,3-benzothiazole

• ChemBase ID: 798740
• Molecular Formular: C8H8NS
• Molecular Mass: 150.22082
• Monoisotopic Mass: 150.03774526
• SMILES: c12c(N=C[S]2C)cccc1
• Canonical SMILES: C[S]1C=Nc2c1cccc2
• InChI: InChI=1S/C8H8NS/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3
• InChIKey: YEPGJFBOEVQEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1λ^4,3-benzothiazole
• IUPAC Traditional name: 1-methyl-1H-1λ^4,3-benzothiazole
• Synonyms: 2-methylthiobenzoxazole

Database IDs

• CAS Number: 13673-62-6

CALCULATED PROPERTIES

• Acid pKa: 6.298142
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.13108
• LogD (pH = 7.4): 1.2604582
• Log P: 2.1835
• Molar Refractivity: 46.1422 cm^3
• Polarizability: 17.790455 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%