[5-(ethylsulfanyl)-2-phenyl-1,3-thiazol-4-yl]triphenylphosphanium iodide

• ChemBase ID: 85244
• Molecular Formular: C29H25INPS2
• Molecular Mass: 609.523731
• Monoisotopic Mass: 609.02107644
• SMILES: n1c(c2ccccc2)sc(c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)SCC.[I-]
• Canonical SMILES: CCSc1sc(nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[I-]
• InChI: InChI=1S/C29H25NPS2.HI/c1-2-32-29-27(30-28(33-29)23-15-7-3-8-16-23)31(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26;/h3-22H,2H2,1H3;1H/q+1;/p-1
• InChIKey: RGVNKJORYPXAPJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(ethylsulfanyl)-2-phenyl-1,3-thiazol-4-yl]triphenylphosphanium iodide
• IUPAC Traditional name: [5-(ethylsulfanyl)-2-phenyl-1,3-thiazol-4-yl]triphenylphosphanium iodide
• Synonyms: [5-(ethylthio)-2-phenyl-1,3-thiazol-4-yl](triphenyl)phosphonium iodide

Database IDs

• MDL Number: MFCD00181198
• PubChem SID: 162072360
• PubChem CID: 2795243

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.403457
• LogD (pH = 7.4): 8.403457
• Log P: 8.403457
• Molar Refractivity: 154.4373 cm^3
• Polarizability: 56.973194 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false