5-[1-[4-(trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole

C11H11F3N2O3S — CID 57312856

IUPAC5-[1-[4-(trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole
SMILESCC(Oc1ccc(OC(F)(F)F)cc1)SC1=NNCO1
InChIInChI=1S/C11H11F3N2O3S/c1-7(20-10-16-15-6-17-10)18-8-2-4-9(5-3-8)19-11(12,13)14/h2-5,7,15H,6H2,1H3
InChIKeyNVOKQOSKOUXTKU-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.89
Rot. Bonds4

About 5-[1-[4-(trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole

5-[1-[4-(trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole (PubChem CID 57312856) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is 5-[1-[4-(trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[4-(trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole
PubChem CID57312856
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name5-[1-[4-(trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole
SMILESCC(Oc1ccc(OC(F)(F)F)cc1)SC1=NNCO1
InChIInChI=1S/C11H11F3N2O3S/c1-7(20-10-16-15-6-17-10)18-8-2-4-9(5-3-8)19-11(12,13)14/h2-5,7,15H,6H2,1H3
InChIKeyNVOKQOSKOUXTKU-UHFFFAOYSA-N
XLogP2.89
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole?
The IUPAC name of 5-[1-[4-(trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole (CID 57312856) is 5-[1-[4-(trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole.
What is the SMILES notation for 5-[1-[4-(trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole?
The canonical SMILES for 5-[1-[4-(trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole is CC(Oc1ccc(OC(F)(F)F)cc1)SC1=NNCO1.
What is the InChIKey of 5-[1-[4-(trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole?
The InChIKey is NVOKQOSKOUXTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c1-7(20-10-16-15-6-17-10)18-8-2-4-9(5-3-8)19-11(12,13)14/h2-5,7,15H,6H2,1H3.
What are the key properties of 5-[1-[4-(trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole?
5-[1-[4-(trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole has a molecular weight of 308.28 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole is sourced from PubChem (CID 57312856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).