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

• ChemBase ID: 801671
• Molecular Formular: C9H7ClN2S
• Molecular Mass: 210.68328
• Monoisotopic Mass: 210.00184691
• SMILES: s1c(nnc1c1ccccc1)CCl
• Canonical SMILES: ClCc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C9H7ClN2S/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: ZCKLQRJGNGUAER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4334702
• LogD (pH = 7.4): 2.4334707
• Log P: 2.4334707
• Molar Refractivity: 65.6847 cm^3
• Polarizability: 21.190466 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%