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

• ChemBase ID: 285348
• Molecular Formular: C3H2Cl2N2S
• Molecular Mass: 169.03238
• Monoisotopic Mass: 167.93157443
• SMILES: c1(nnsc1CCl)Cl
• Canonical SMILES: ClCc1snnc1Cl
• InChI: InChI=1S/C3H2Cl2N2S/c4-1-2-3(5)6-7-8-2/h1H2
• InChIKey: CAHYYWAQUOMHPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731243
• PubChem SID: 180670879
• PubChem CID: 56828144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1058867
• LogD (pH = 7.4): 2.1058867
• Log P: 2.1058867
• Molar Refractivity: 35.8731 cm^3
• Polarizability: 13.165249 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

Product Information

• Purity: 95%