4-fluoro-2-(methylsulfanyl)-1,3-benzothiazole

• ChemBase ID: 290434
• Molecular Formular: C8H6FNS2
• Molecular Mass: 199.2683432
• Monoisotopic Mass: 198.99256942
• SMILES: CSc1nc2c(F)cccc2s1
• Canonical SMILES: CSc1sc2c(n1)c(F)ccc2
• InChI: InChI=1S/C8H6FNS2/c1-11-8-10-7-5(9)3-2-4-6(7)12-8/h2-4H,1H3
• InChIKey: PDJMWBTVBFQLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(methylsulfanyl)-1,3-benzothiazole
• IUPAC Traditional name: 4-fluoro-2-(methylsulfanyl)-1,3-benzothiazole
• Synonyms: 4-Fluoro-2-(methylthio)benzo[d]thiazole

Database IDs

• CAS Number: 154327-25-0
• PubChem SID: 180675965
• PubChem CID: 19391751

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.56864
• LogD (pH = 7.4): 3.568641
• Log P: 3.568641
• Molar Refractivity: 49.5773 cm^3
• Polarizability: 20.197504 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%