6-fluoro-2,3-dihydro-1,3-benzothiazole-2-thione

• ChemBase ID: 286966
• Molecular Formular: C7H4FNS2
• Molecular Mass: 185.2417632
• Monoisotopic Mass: 184.97691935
• SMILES: Fc1cc2c([nH]c(=S)s2)cc1
• Canonical SMILES: Fc1ccc2c(c1)sc(=S)[nH]2
• InChI: InChI=1S/C7H4FNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
• InChIKey: XDZVUKOOUHIRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,3-dihydro-1,3-benzothiazole-2-thione
• IUPAC Traditional name: 6-fluoro-3H-1,3-benzothiazole-2-thione
• Synonyms: 6-Fluorobenzo[d]thiazole-2(3H)-thione

Database IDs

• CAS Number: 80087-71-4
• MDL Number: MFCD00665747
• PubChem SID: 180672497
• PubChem CID: 2737353

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.022084
• LogD (pH = 7.4): 3.0219238
• Log P: 3.022086
• Molar Refractivity: 50.9148 cm^3
• Polarizability: 18.728443 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.805432
• H Acceptors: 1

PROPERTIES

Product Information

• Purity: 95+%