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

• ChemBase ID: 284691
• Molecular Formular: C4H5ClN2OS
• Molecular Mass: 164.6133
• Monoisotopic Mass: 163.98111147
• SMILES: n1c(snc1COC)Cl
• Canonical SMILES: COCc1nsc(n1)Cl
• InChI: InChI=1S/C4H5ClN2OS/c1-8-2-3-6-4(5)9-7-3/h2H2,1H3
• InChIKey: MWIYXXRAXAJXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731126
• PubChem SID: 180670222
• PubChem CID: 54094790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3819681
• LogD (pH = 7.4): 1.3819681
• Log P: 1.3819681
• Molar Refractivity: 37.1834 cm^3
• Polarizability: 13.825198 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.26

Product Information

• Purity: 95%