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

• ChemBase ID: 7202
• Molecular Formular: C7H4FNS2
• Molecular Mass: 185.2417632
• Monoisotopic Mass: 184.97691935
• SMILES: c1(ccc2c(c1)nc(s2)S)F
• Canonical SMILES: Fc1ccc2c(c1)nc(s2)S
• InChI: InChI=1S/C7H4FNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
• InChIKey: JXMNNMYCHOHEDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,3-benzothiazole-2-thiol
• IUPAC Traditional name: 5-fluoro-1,3-benzothiazole-2-thiol
• Synonyms: 5-Fluoro-2-mercaptobenzothiazole

Database IDs

• CAS Number: 155559-81-2
• MDL Number: MFCD02181177
• PubChem SID: 160970509
• PubChem CID: 2774531

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.0135026
• LogD (pH = 7.4): 2.4013994
• Log P: 3.0336308
• Molar Refractivity: 44.8282 cm^3
• Polarizability: 18.354204 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 6.807022
• H Acceptors: 1

PROPERTIES

Safety Information

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