ethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

C10H13F3N2O4S — CID 116699930

IUPACethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCCCOCC(F)(F)F)o1
InChIInChI=1S/C10H13F3N2O4S/c1-2-18-8(16)7-14-15-9(19-7)20-5-3-4-17-6-10(11,12)13/h2-6H2,1H3
InChIKeyYWGHTQXQIVAECK-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.31
Rot. Bonds8

About ethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116699930) has the molecular formula C10H13F3N2O4S and a molecular weight of 314.29 g/mol. Its IUPAC name is ethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID116699930
Molecular FormulaC10H13F3N2O4S
Molecular Weight314.29 g/mol
Exact Mass314.05
IUPAC Nameethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCCCOCC(F)(F)F)o1
InChIInChI=1S/C10H13F3N2O4S/c1-2-18-8(16)7-14-15-9(19-7)20-5-3-4-17-6-10(11,12)13/h2-6H2,1H3
InChIKeyYWGHTQXQIVAECK-UHFFFAOYSA-N
XLogP2.31
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.31
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-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (CID 116699930) is ethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCCCOCC(F)(F)F)o1.
What is the InChIKey of ethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is YWGHTQXQIVAECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4S/c1-2-18-8(16)7-14-15-9(19-7)20-5-3-4-17-6-10(11,12)13/h2-6H2,1H3.
What are the key properties of ethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 314.29 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116699930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).