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

• ChemBase ID: 801675
• Molecular Formular: C9H6ClFN2S
• Molecular Mass: 228.6737432
• Monoisotopic Mass: 227.9924251
• SMILES: s1c(nnc1c1ccc(cc1)F)CCl
• Canonical SMILES: ClCc1nnc(s1)c1ccc(cc1)F
• InChI: InChI=1S/C9H6ClFN2S/c10-5-8-12-13-9(14-8)6-1-3-7(11)4-2-6/h1-4H,5H2
• InChIKey: LWDNVSOEJGFQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.576172
• LogD (pH = 7.4): 2.5761726
• Log P: 2.5761726
• Molar Refractivity: 65.9011 cm^3
• Polarizability: 20.92746 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%