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

• ChemBase ID: 276974
• Molecular Formular: C4H7N3O3S
• Molecular Mass: 177.18168
• Monoisotopic Mass: 177.0208121
• SMILES: n1c(CS(=O)(=O)C)noc1N
• Canonical SMILES: Nc1onc(n1)CS(=O)(=O)C
• InChI: InChI=1S/C4H7N3O3S/c1-11(8,9)2-3-6-4(5)10-7-3/h2H2,1H3,(H2,5,6,7)
• InChIKey: YAPLQMGYGHPORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylmethyl)-1,2,4-oxadiazol-5-amine
• IUPAC Traditional name: 3-(methanesulfonylmethyl)-1,2,4-oxadiazol-5-amine
• Synonyms: 3-[(methylsulfonyl)methyl]-1,2,4-oxadiazol-5-amine

Database IDs

• MDL Number: MFCD16766585
• PubChem SID: 164332884
• PubChem CID: 54594444

CALCULATED PROPERTIES

• Acid pKa: 11.479004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8979821
• LogD (pH = 7.4): -0.8980162
• Log P: -0.89798164
• Molar Refractivity: 39.1971 cm^3
• Polarizability: 14.698211 Å^3
• Polar Surface Area: 99.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): -2.605

Product Information

• Purity: 95%