ethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

C8H9F3N2O4S — CID 116700083

IUPACethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCC(O)C(F)(F)F)o1
InChIInChI=1S/C8H9F3N2O4S/c1-2-16-6(15)5-12-13-7(17-5)18-3-4(14)8(9,10)11/h4,14H,2-3H2,1H3
InChIKeyZTIHWFRAADRZDM-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.26
Rot. Bonds5

About ethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700083) has the molecular formula C8H9F3N2O4S and a molecular weight of 286.23 g/mol. Its IUPAC name is ethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700083
Molecular FormulaC8H9F3N2O4S
Molecular Weight286.23 g/mol
Exact Mass286.02
IUPAC Nameethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCC(O)C(F)(F)F)o1
InChIInChI=1S/C8H9F3N2O4S/c1-2-16-6(15)5-12-13-7(17-5)18-3-4(14)8(9,10)11/h4,14H,2-3H2,1H3
InChIKeyZTIHWFRAADRZDM-UHFFFAOYSA-N
XLogP1.26
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (CID 116700083) is ethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCC(O)C(F)(F)F)o1.
What is the InChIKey of ethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is ZTIHWFRAADRZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4S/c1-2-16-6(15)5-12-13-7(17-5)18-3-4(14)8(9,10)11/h4,14H,2-3H2,1H3.
What are the key properties of ethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 286.23 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).