6-fluoro-1,3-benzothiazole-2-thiol

• ChemBase ID: 7200
• Molecular Formular: C7H4FNS2
• Molecular Mass: 185.2417632
• Monoisotopic Mass: 184.97691935
• SMILES: c1c(cc2c(c1)nc(s2)S)F
• Canonical SMILES: Fc1ccc2c(c1)sc(n2)S
• 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-1,3-benzothiazole-2-thiol
• IUPAC Traditional name: 6-fluoro-1,3-benzothiazole-2-thiol
• Synonyms: 6-Fluoro-2-mercaptobenzothiazole; 6-Fluoro-2-mercaptobenzothiazole; 6-Fluoro-1,3-benzothiazole-2-thiol

Database IDs

• CAS Number: 80087-71-4
• MDL Number: MFCD00665747
• PubChem SID: 160970507
• PubChem CID: 2737353

CALCULATED PROPERTIES

• Acid pKa: 6.825592
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0143206
• LogD (pH = 7.4): 2.4137945
• Log P: 3.0336308
• Molar Refractivity: 44.8282 cm^3
• Polarizability: 18.353031 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Stench
• TSCA Listed: false