5-[2-(morpholin-4-yl)ethyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 115298
• Molecular Formular: C8H13N3O2S
• Molecular Mass: 215.27272
• Monoisotopic Mass: 215.07284767
• SMILES: o1c(nnc1CCN1CCOCC1)S
• Canonical SMILES: Sc1nnc(o1)CCN1CCOCC1
• InChI: InChI=1S/C8H13N3O2S/c14-8-10-9-7(13-8)1-2-11-3-5-12-6-4-11/h1-6H2,(H,10,14)
• InChIKey: MYWKPPDQQJGWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(morpholin-4-yl)ethyl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[2-(morpholin-4-yl)ethyl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD08690810
• PubChem SID: 162099964
• PubChem CID: 33676839

CALCULATED PROPERTIES

• Acid pKa: 7.0397286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7850499
• LogD (pH = 7.4): -0.74442905
• Log P: -0.5205638
• Molar Refractivity: 56.1103 cm^3
• Polarizability: 21.047483 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.128

Product Information

• Purity: 95+%