({3-[1-(ethylsulfanyl)ethyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)amine

• ChemBase ID: 240275
• Molecular Formular: C8H15N3OS
• Molecular Mass: 201.2892
• Monoisotopic Mass: 201.09358312
• SMILES: n1c(noc1CNC)C(SCC)C
• Canonical SMILES: CNCc1onc(n1)C(SCC)C
• InChI: InChI=1S/C8H15N3OS/c1-4-13-6(2)8-10-7(5-9-3)12-11-8/h6,9H,4-5H2,1-3H3
• InChIKey: XLVPQUNEQKOZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392101
• PubChem SID: 164296185
• PubChem CID: 71756514

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25171912
• LogD (pH = 7.4): 1.1458983
• Log P: 1.3073227
• Molar Refractivity: 55.6454 cm^3
• Polarizability: 21.087685 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.448

Product Information

• Purity: 95%