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

• ChemBase ID: 71616
• Molecular Formular: C4H5ClN2OS
• Molecular Mass: 164.6133
• Monoisotopic Mass: 163.98111147
• SMILES: s1c(nnc1CCl)OC
• Canonical SMILES: ClCc1nnc(s1)OC
• InChI: InChI=1S/C4H5ClN2OS/c1-8-4-7-6-3(2-5)9-4/h2H2,1H3
• InChIKey: XJOVVVBJGYPIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3914-44-1
• MDL Number: MFCD12913232
• PubChem SID: 162037096
• PubChem CID: 12816259

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.93527913
• LogD (pH = 7.4): 0.9352792
• Log P: 0.9352792
• Molar Refractivity: 36.5196 cm^3
• Polarizability: 13.652692 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.576

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%