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

C9H11F3N2O3S — CID 116700009

IUPACethyl 5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCCCC(F)(F)F)o1
InChIInChI=1S/C9H11F3N2O3S/c1-2-16-7(15)6-13-14-8(17-6)18-5-3-4-9(10,11)12/h2-5H2,1H3
InChIKeyYIPHNCBILYFPDB-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.68
Rot. Bonds6

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

ethyl 5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700009) has the molecular formula C9H11F3N2O3S and a molecular weight of 284.26 g/mol. Its IUPAC name is ethyl 5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700009
Molecular FormulaC9H11F3N2O3S
Molecular Weight284.26 g/mol
Exact Mass284.04
IUPAC Nameethyl 5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCCCC(F)(F)F)o1
InChIInChI=1S/C9H11F3N2O3S/c1-2-16-7(15)6-13-14-8(17-6)18-5-3-4-9(10,11)12/h2-5H2,1H3
InChIKeyYIPHNCBILYFPDB-UHFFFAOYSA-N
XLogP2.68
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (CID 116700009) is ethyl 5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCCCC(F)(F)F)o1.
What is the InChIKey of ethyl 5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is YIPHNCBILYFPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3S/c1-2-16-7(15)6-13-14-8(17-6)18-5-3-4-9(10,11)12/h2-5H2,1H3.
What are the key properties of ethyl 5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 284.26 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).