5-iodo-1,3-benzothiazole

• ChemBase ID: 810689
• Molecular Formular: C7H4INS
• Molecular Mass: 261.08283
• Monoisotopic Mass: 260.91091813
• SMILES: c12scnc1cc(cc2)I
• Canonical SMILES: Ic1ccc2c(c1)ncs2
• InChI: InChI=1S/C7H4INS/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H
• InChIKey: GLKZKYSZPVHLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1,3-benzothiazole
• IUPAC Traditional name: 5-iodo-1,3-benzothiazole
• Synonyms: 5-IODOBENZOTHIAZOLE

Database IDs

• CAS Number: 89641-05-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0423083
• LogD (pH = 7.4): 3.042415
• Log P: 3.0424163
• Molar Refractivity: 50.4912 cm^3
• Polarizability: 20.728745 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%