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

• ChemBase ID: 33448
• Molecular Formular: C5H10ClN3OS
• Molecular Mass: 195.6704
• Monoisotopic Mass: 195.02331064
• SMILES: n1c(noc1CN)CSC.Cl
• Canonical SMILES: CSCc1noc(n1)CN.Cl
• InChI: InChI=1S/C5H9N3OS.ClH/c1-10-3-4-7-5(2-6)9-8-4;/h2-3,6H2,1H3;1H
• InChIKey: UPQPIBTZGYRNRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026793
• PubChem SID: 160996755
• PubChem CID: 46736907

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
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false