[5-(ethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine

• ChemBase ID: 310610
• Molecular Formular: C5H9N3OS
• Molecular Mass: 159.20946
• Monoisotopic Mass: 159.04663292
• SMILES: o1c(nnc1CN)SCC
• Canonical SMILES: CCSc1nnc(o1)CN
• InChI: InChI=1S/C5H9N3OS/c1-2-10-5-8-7-4(3-6)9-5/h2-3,6H2,1H3
• InChIKey: SJLUMKLDEDPDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(ethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
• IUPAC Traditional name: [5-(ethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
• Synonyms: {[5-(ethylthio)-1,3,4-oxadiazol-2-yl]methyl}amine hydrochloride

Database IDs

• MDL Number: MFCD00770573

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9309534
• LogD (pH = 7.4): -0.4775427
• Log P: -0.28088245
• Molar Refractivity: 41.814 cm^3
• Polarizability: 15.6139965 Å^3
• Polar Surface Area: 64.94 Å^2