methyl 2-{[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate

• ChemBase ID: 312423
• Molecular Formular: C6H9N3O3S
• Molecular Mass: 203.21896
• Monoisotopic Mass: 203.03646216
• SMILES: o1c(nnc1CN)SCC(=O)OC
• Canonical SMILES: COC(=O)CSc1nnc(o1)CN
• InChI: InChI=1S/C6H9N3O3S/c1-11-5(10)3-13-6-9-8-4(2-7)12-6/h2-3,7H2,1H3
• InChIKey: LSWOZIFYCDLFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate
• IUPAC Traditional name: methyl 2-{[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate
• Synonyms: methyl {[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]thio}acetate

Database IDs

• MDL Number: MFCD08691919

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8684895
• LogD (pH = 7.4): -1.416887
• Log P: -1.2213689
• Molar Refractivity: 48.0175 cm^3
• Polarizability: 18.335392 Å^3
• Polar Surface Area: 91.24 Å^2