3-(methylsulfanyl)-1,2,4-oxadiazol-5-amine

• ChemBase ID: 249652
• Molecular Formular: C3H5N3OS
• Molecular Mass: 131.1563
• Monoisotopic Mass: 131.0153328
• SMILES: n1c(noc1N)SC
• Canonical SMILES: CSc1noc(n1)N
• InChI: InChI=1S/C3H5N3OS/c1-8-3-5-2(4)7-6-3/h1H3,(H2,4,5,6)
• InChIKey: QMHFEVITMKZCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1,2,4-oxadiazol-5-amine
• IUPAC Traditional name: 3-(methylsulfanyl)-1,2,4-oxadiazol-5-amine
• Synonyms: 3-(methylthio)-1,2,4-oxadiazol-5-amine

Database IDs

• CAS Number: 55864-39-6
• MDL Number: MFCD03419888
• PubChem SID: 164305562
• PubChem CID: 335397

CALCULATED PROPERTIES

• Acid pKa: 11.43571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81359816
• LogD (pH = 7.4): 0.81356114
• Log P: 0.8135988
• Molar Refractivity: 33.5527 cm^3
• Polarizability: 11.6063595 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 0.673

Product Information

• Purity: 95%