ethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate

C7H7F3N2O3S — CID 116699691

IUPACethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCC(F)(F)F)o1
InChIInChI=1S/C7H7F3N2O3S/c1-2-14-5(13)4-11-12-6(15-4)16-3-7(8,9)10/h2-3H2,1H3
InChIKeyRINCQFALTGSEFW-UHFFFAOYSA-N
MW256.20 g/mol
LogP1.90
Rot. Bonds4

About ethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116699691) has the molecular formula C7H7F3N2O3S and a molecular weight of 256.20 g/mol. Its IUPAC name is ethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID116699691
Molecular FormulaC7H7F3N2O3S
Molecular Weight256.20 g/mol
Exact Mass256.01
IUPAC Nameethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCC(F)(F)F)o1
InChIInChI=1S/C7H7F3N2O3S/c1-2-14-5(13)4-11-12-6(15-4)16-3-7(8,9)10/h2-3H2,1H3
InChIKeyRINCQFALTGSEFW-UHFFFAOYSA-N
XLogP1.90
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (CID 116699691) is ethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCC(F)(F)F)o1.
What is the InChIKey of ethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is RINCQFALTGSEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3S/c1-2-14-5(13)4-11-12-6(15-4)16-3-7(8,9)10/h2-3H2,1H3.
What are the key properties of ethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 256.20 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116699691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).