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

C8H9F3N2O4S — CID 116700200

IUPACethyl 5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCCOC(F)(F)F)o1
InChIInChI=1S/C8H9F3N2O4S/c1-2-15-6(14)5-12-13-7(17-5)18-4-3-16-8(9,10)11/h2-4H2,1H3
InChIKeyOYZGUJAQACATGC-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.87
Rot. Bonds6

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

ethyl 5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700200) has the molecular formula C8H9F3N2O4S and a molecular weight of 286.23 g/mol. Its IUPAC name is ethyl 5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700200
Molecular FormulaC8H9F3N2O4S
Molecular Weight286.23 g/mol
Exact Mass286.02
IUPAC Nameethyl 5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCCOC(F)(F)F)o1
InChIInChI=1S/C8H9F3N2O4S/c1-2-15-6(14)5-12-13-7(17-5)18-4-3-16-8(9,10)11/h2-4H2,1H3
InChIKeyOYZGUJAQACATGC-UHFFFAOYSA-N
XLogP1.87
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (CID 116700200) is ethyl 5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCCOC(F)(F)F)o1.
What is the InChIKey of ethyl 5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is OYZGUJAQACATGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4S/c1-2-15-6(14)5-12-13-7(17-5)18-4-3-16-8(9,10)11/h2-4H2,1H3.
What are the key properties of ethyl 5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 286.23 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).