2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole

C18H16F2N2O3S — CID 42902605

IUPAC2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCC(Oc1ccc(F)cc1)c1nnc(SCCOc2ccc(F)cc2)o1
InChIInChI=1S/C18H16F2N2O3S/c1-12(24-16-8-4-14(20)5-9-16)17-21-22-18(25-17)26-11-10-23-15-6-2-13(19)3-7-15/h2-9,12H,10-11H2,1H3
InChIKeyRFMYWHIUZZYXOO-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.66
Rot. Bonds8

About 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole

2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 42902605) has the molecular formula C18H16F2N2O3S and a molecular weight of 378.40 g/mol. Its IUPAC name is 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID42902605
Molecular FormulaC18H16F2N2O3S
Molecular Weight378.40 g/mol
Exact Mass378.08
IUPAC Name2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCC(Oc1ccc(F)cc1)c1nnc(SCCOc2ccc(F)cc2)o1
InChIInChI=1S/C18H16F2N2O3S/c1-12(24-16-8-4-14(20)5-9-16)17-21-22-18(25-17)26-11-10-23-15-6-2-13(19)3-7-15/h2-9,12H,10-11H2,1H3
InChIKeyRFMYWHIUZZYXOO-UHFFFAOYSA-N
XLogP4.66
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole (CID 42902605) is 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole is CC(Oc1ccc(F)cc1)c1nnc(SCCOc2ccc(F)cc2)o1.
What is the InChIKey of 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is RFMYWHIUZZYXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O3S/c1-12(24-16-8-4-14(20)5-9-16)17-21-22-18(25-17)26-11-10-23-15-6-2-13(19)3-7-15/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 378.40 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 42902605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).