5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-1,3,4-oxadiazole-2-thione

C11H9F3N2O3S — CID 20623880

IUPAC5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC(Oc1ccc(OC(F)(F)F)cc1)c1n[nH]c(=S)o1
InChIInChI=1S/C11H9F3N2O3S/c1-6(9-15-16-10(20)18-9)17-7-2-4-8(5-3-7)19-11(12,13)14/h2-6H,1H3,(H,16,20)
InChIKeyAXGYZEXLLNVGQG-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.77
Rot. Bonds4

About 5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-1,3,4-oxadiazole-2-thione

5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 20623880) has the molecular formula C11H9F3N2O3S and a molecular weight of 306.27 g/mol. Its IUPAC name is 5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID20623880
Molecular FormulaC11H9F3N2O3S
Molecular Weight306.27 g/mol
Exact Mass306.03
IUPAC Name5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC(Oc1ccc(OC(F)(F)F)cc1)c1n[nH]c(=S)o1
InChIInChI=1S/C11H9F3N2O3S/c1-6(9-15-16-10(20)18-9)17-7-2-4-8(5-3-7)19-11(12,13)14/h2-6H,1H3,(H,16,20)
InChIKeyAXGYZEXLLNVGQG-UHFFFAOYSA-N
XLogP3.77
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-1,3,4-oxadiazole-2-thione (CID 20623880) is 5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-1,3,4-oxadiazole-2-thione is CC(Oc1ccc(OC(F)(F)F)cc1)c1n[nH]c(=S)o1.
What is the InChIKey of 5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is AXGYZEXLLNVGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3S/c1-6(9-15-16-10(20)18-9)17-7-2-4-8(5-3-7)19-11(12,13)14/h2-6H,1H3,(H,16,20).
What are the key properties of 5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-1,3,4-oxadiazole-2-thione?
5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 306.27 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 20623880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).