3-(oxiran-2-ylmethoxy)-1,2,5-thiadiazole

• ChemBase ID: 254112
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: n1sncc1OCC1OC1
• Canonical SMILES: C(C1CO1)Oc1cnsn1
• InChI: InChI=1S/C5H6N2O2S/c1-5(7-10-6-1)9-3-4-2-8-4/h1,4H,2-3H2
• InChIKey: SKVMHQZZULNGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxiran-2-ylmethoxy)-1,2,5-thiadiazole
• IUPAC Traditional name: 3-(oxiran-2-ylmethoxy)-1,2,5-thiadiazole
• Synonyms: 3-(oxiran-2-ylmethoxy)-1,2,5-thiadiazole

Database IDs

• MDL Number: MFCD09802063
• PubChem SID: 164310022
• PubChem CID: 22995950

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6337503
• LogD (pH = 7.4): 0.6337503
• Log P: 0.6337503
• Molar Refractivity: 36.3556 cm^3
• Polarizability: 13.605845 Å^3
• Polar Surface Area: 47.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.665

Product Information

• Purity: 95%