1,3-benzothiazole-6-carbaldehyde

• ChemBase ID: 288771
• Molecular Formular: C8H5NOS
• Molecular Mass: 163.1964
• Monoisotopic Mass: 163.00918479
• SMILES: O=Cc1ccc2ncsc2c1
• Canonical SMILES: O=Cc1ccc2c(c1)scn2
• InChI: InChI=1S/C8H5NOS/c10-4-6-1-2-7-8(3-6)11-5-9-7/h1-5H
• InChIKey: AVSFPLJXSHRMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-6-carbaldehyde
• IUPAC Traditional name: 1,3-benzothiazole-6-carbaldehyde
• Synonyms: 6-Benzothiazolecarboxaldehyde

Database IDs

• CAS Number: 19989-67-4
• PubChem SID: 180674302
• PubChem CID: 15089709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8259007
• LogD (pH = 7.4): 1.8259732
• Log P: 1.8259741
• Molar Refractivity: 43.7127 cm^3
• Polarizability: 17.518654 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%