{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methanamine

• ChemBase ID: 307592
• Molecular Formular: C5H9N3OS
• Molecular Mass: 159.20946
• Monoisotopic Mass: 159.04663292
• SMILES: n1c(noc1CN)CSC
• Canonical SMILES: CSCc1noc(n1)CN
• InChI: InChI=1S/C5H9N3OS/c1-10-3-4-7-5(2-6)9-8-4/h2-3,6H2,1H3
• InChIKey: FEDGAUALEORIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915920-09-1
• MDL Number: MFCD08691643

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4451671
• LogD (pH = 7.4): -0.020686015
• Log P: 0.15587138
• Molar Refractivity: 41.5791 cm^3
• Polarizability: 15.590888 Å^3
• Polar Surface Area: 64.94 Å^2