methyl 2-[(1,2,4-oxadiazol-3-ylmethyl)sulfanyl]acetate

• ChemBase ID: 85936
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: n1conc1CSCC(=O)OC
• Canonical SMILES: COC(=O)CSCc1nocn1
• InChI: InChI=1S/C6H8N2O3S/c1-10-6(9)3-12-2-5-7-4-11-8-5/h4H,2-3H2,1H3
• InChIKey: YSIGWRLYUMSKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1,2,4-oxadiazol-3-ylmethyl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(1,2,4-oxadiazol-3-ylmethyl)sulfanyl]acetate
• Synonyms: methyl 2-[(1,2,4-oxadiazol-3-ylmethyl)thio]acetate

Database IDs

• MDL Number: MFCD00207635
• PubChem SID: 162073052
• PubChem CID: 2796837

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.09337333
• LogD (pH = 7.4): 0.09337333
• Log P: 0.09337333
• Molar Refractivity: 44.78 cm^3
• Polarizability: 16.791786 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true