1,5-dimethyl-1λ4,3-benzothiazole

• ChemBase ID: 798445
• Molecular Formular: C9H10NS
• Molecular Mass: 164.2474
• Monoisotopic Mass: 164.05339533
• SMILES: c12c(N=C[S]2C)cc(cc1)C
• Canonical SMILES: Cc1ccc2c(c1)N=C[S]2C
• InChI: InChI=1S/C9H10NS/c1-7-3-4-9-8(5-7)10-6-11(9)2/h3-6H,1-2H3
• InChIKey: VIPANWDASNTGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1λ^4,3-benzothiazole
• IUPAC Traditional name: 1,5-dimethyl-1H-1λ^4,3-benzothiazole
• Synonyms: 2-methylthio-5-methylbenzoxazole; 5-methyl-2-(methylthio)benzoxazole

Database IDs

• CAS Number: 439608-30-7

CALCULATED PROPERTIES

• Acid pKa: 6.4335384
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6116421
• LogD (pH = 7.4): 1.8190498
• Log P: 2.6507
• Molar Refractivity: 51.1834 cm^3
• Polarizability: 19.55631 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%