5-[2-(methylsulfanyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 644541
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: n1c(noc1CCSC)C1COCC1
• Canonical SMILES: CSCCc1onc(n1)C1COCC1
• InChI: InChI=1S/C9H14N2O2S/c1-14-5-3-8-10-9(11-13-8)7-2-4-12-6-7/h7H,2-6H2,1H3
• InChIKey: VDXNTHQFEMFKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(methylsulfanyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[2-(methylsulfanyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-[2-(methylthio)ethyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5155561
• LogD (pH = 7.4): 1.5155562
• Log P: 1.5155562
• Molar Refractivity: 56.8161 cm^3
• Polarizability: 21.248432 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.41
• LOG S: -1.11
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4