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

C8H9F3N2O3S — CID 116700236

IUPACethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCCC(F)(F)F)o1
InChIInChI=1S/C8H9F3N2O3S/c1-2-15-6(14)5-12-13-7(16-5)17-4-3-8(9,10)11/h2-4H2,1H3
InChIKeyLZWWCPSGTNBCLJ-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.29
Rot. Bonds5

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

ethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700236) has the molecular formula C8H9F3N2O3S and a molecular weight of 270.23 g/mol. Its IUPAC name is ethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700236
Molecular FormulaC8H9F3N2O3S
Molecular Weight270.23 g/mol
Exact Mass270.03
IUPAC Nameethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCCC(F)(F)F)o1
InChIInChI=1S/C8H9F3N2O3S/c1-2-15-6(14)5-12-13-7(16-5)17-4-3-8(9,10)11/h2-4H2,1H3
InChIKeyLZWWCPSGTNBCLJ-UHFFFAOYSA-N
XLogP2.29
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (CID 116700236) is ethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCCC(F)(F)F)o1.
What is the InChIKey of ethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is LZWWCPSGTNBCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3S/c1-2-15-6(14)5-12-13-7(16-5)17-4-3-8(9,10)11/h2-4H2,1H3.
What are the key properties of ethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 270.23 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).