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

• ChemBase ID: 248500
• Molecular Formular: C4H3ClF2N2S
• Molecular Mass: 184.5948264
• Monoisotopic Mass: 183.96735323
• SMILES: c1(nnc(s1)CCl)C(F)F
• Canonical SMILES: ClCc1nnc(s1)C(F)F
• InChI: InChI=1S/C4H3ClF2N2S/c5-1-2-8-9-4(10-2)3(6)7/h3H,1H2
• InChIKey: USPZIASWSPEGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(difluoromethyl)-1,3,4-thiadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(difluoromethyl)-1,3,4-thiadiazole
• Synonyms: 2-(chloromethyl)-5-(difluoromethyl)-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD21288186
• PubChem SID: 164304410
• PubChem CID: 65695824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9464391
• LogD (pH = 7.4): 0.94643915
• Log P: 0.94643915
• Molar Refractivity: 35.1626 cm^3
• Polarizability: 12.732538 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.153

Product Information

• Purity: 95%