6-fluoro-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 289355
• Molecular Formular: C7H4FNOS
• Molecular Mass: 169.1761632
• Monoisotopic Mass: 168.99976297
• SMILES: Fc1ccc2[nH]c(=O)sc2c1
• Canonical SMILES: Fc1ccc2c(c1)sc(=O)[nH]2
• InChI: InChI=1S/C7H4FNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
• InChIKey: HCFZOCSVSDAYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 6-fluoro-3H-1,3-benzothiazol-2-one
• Synonyms: 6-Fluoro-2(3H)-benzothiazolone

Database IDs

• CAS Number: 63754-96-1
• MDL Number: MFCD01663356
• PubChem SID: 180674886
• PubChem CID: 44667

CALCULATED PROPERTIES

• Acid pKa: 11.375439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1322157
• LogD (pH = 7.4): 2.1321728
• Log P: 2.1322165
• Molar Refractivity: 42.9239 cm^3
• Polarizability: 15.43603 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%