2-(chloromethyl)-5-(trifluoromethyl)-1,3,4-thiadiazole

• ChemBase ID: 801665
• Molecular Formular: C4H2ClF3N2S
• Molecular Mass: 202.5852896
• Monoisotopic Mass: 201.95793141
• SMILES: s1c(nnc1C(F)(F)F)CCl
• Canonical SMILES: ClCc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C4H2ClF3N2S/c5-1-2-9-10-3(11-2)4(6,7)8/h1H2
• InChIKey: ITNASIFWWJRCED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
• Synonyms: 2-(CHLOROMETHYL)-5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6640937
• LogD (pH = 7.4): 1.6640939
• Log P: 1.6640939
• Molar Refractivity: 36.034 cm^3
• Polarizability: 12.75079 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%