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

• ChemBase ID: 308342
• Molecular Formular: C4H5ClN2S
• Molecular Mass: 148.6139
• Monoisotopic Mass: 147.98619685
• SMILES: n1nc(c(s1)CCl)C
• Canonical SMILES: ClCc1snnc1C
• InChI: InChI=1S/C4H5ClN2S/c1-3-4(2-5)8-7-6-3/h2H2,1H3
• InChIKey: DPJYAOTXDQPOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82172-42-7
• MDL Number: MFCD10686610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4130342
• LogD (pH = 7.4): 1.4130352
• Log P: 1.4130352
• Molar Refractivity: 34.5985 cm^3
• Polarizability: 12.812921 Å^3
• Polar Surface Area: 25.78 Å^2