3-chloro-5-{[(pentafluorophenyl)methyl]sulfanyl}-1,2,4-thiadiazole

• ChemBase ID: 53263
• Molecular Formular: C9H2ClF5N2S2
• Molecular Mass: 332.700596
• Monoisotopic Mass: 331.92680885
• SMILES: c1(nc(ns1)Cl)SCc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Clc1nsc(n1)SCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C9H2ClF5N2S2/c10-8-16-9(19-17-8)18-1-2-3(11)5(13)7(15)6(14)4(2)12/h1H2
• InChIKey: BJXVHQQJKLIQAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-{[(pentafluorophenyl)methyl]sulfanyl}-1,2,4-thiadiazole
• IUPAC Traditional name: 3-chloro-5-{[(pentafluorophenyl)methyl]sulfanyl}-1,2,4-thiadiazole
• Synonyms: 3-Chloro-5-(perfluorobenzylthio)-1,2,4-thiadiazole

Database IDs

• CAS Number: 36955-45-0
• MDL Number: MFCD15833348
• PubChem SID: 162058026
• PubChem CID: 49758016

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.888267
• LogD (pH = 7.4): 4.888267
• Log P: 4.888267
• Molar Refractivity: 64.5543 cm^3
• Polarizability: 23.045141 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%