2-methoxy-1,3,4-thiadiazole hydrochloride

• ChemBase ID: 55780
• Molecular Formular: C3H5ClN2OS
• Molecular Mass: 152.6026
• Monoisotopic Mass: 151.98111147
• SMILES: c1(scnn1)OC.Cl
• Canonical SMILES: COc1nncs1.Cl
• InChI: InChI=1S/C3H4N2OS.ClH/c1-6-3-5-4-2-7-3;/h2H,1H3;1H
• InChIKey: ZDNZKYPMSKEFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1,3,4-thiadiazole hydrochloride
• IUPAC Traditional name: 2-methoxy-1,3,4-thiadiazole hydrochloride
• Synonyms: 2-Methoxy-1,3,4-thiadiazole hydrochloride

Database IDs

• MDL Number: MFCD19103418
• PubChem SID: 162060543
• PubChem CID: 56773751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.27487034
• LogD (pH = 7.4): 0.27487063
• Log P: 0.27487063
• Molar Refractivity: 27.3257 cm^3
• Polarizability: 9.909906 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false