4-(4-fluorophenyl)-1,3-thiazole-2-thiol

• ChemBase ID: 57735
• Molecular Formular: C9H6FNS2
• Molecular Mass: 211.2790432
• Monoisotopic Mass: 210.99256942
• SMILES: n1c(scc1c1ccc(cc1)F)S
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)S
• InChI: InChI=1S/C9H6FNS2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
• InChIKey: MWMWTZPSWBGHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1,3-thiazole-2-thiol
• IUPAC Traditional name: 4-(4-fluorophenyl)-1,3-thiazole-2-thiol
• Synonyms: 4-(4-Fluorophenyl)-1,3-thiazole-2-thiol

Database IDs

• CAS Number: 42365-73-1
• MDL Number: MFCD02029673
• PubChem SID: 162062498
• PubChem CID: 716719

CALCULATED PROPERTIES

• Acid pKa: 7.065024
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.574042
• LogD (pH = 7.4): 3.1190734
• Log P: 3.5852735
• Molar Refractivity: 53.7301 cm^3
• Polarizability: 21.768469 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.61

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%