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

• ChemBase ID: 74614
• Molecular Formular: C3H2Cl2N2S
• Molecular Mass: 169.03238
• Monoisotopic Mass: 167.93157443
• SMILES: n1nc(c(s1)Cl)CCl
• Canonical SMILES: ClCc1nnsc1Cl
• InChI: InChI=1S/C3H2Cl2N2S/c4-1-2-3(5)8-7-6-2/h1H2
• InChIKey: DADXWROZAWLOFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88127-85-9
• MDL Number: MFCD00114816
• PubChem SID: 162039533
• PubChem CID: 2797490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0007377
• LogD (pH = 7.4): 2.0007381
• Log P: 2.0007381
• Molar Refractivity: 33.6654 cm^3
• Polarizability: 13.161348 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.099

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%