ethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate

C8H11F3O3S — CID 10634023

IUPACethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(SCC)C(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O3S/c1-3-14-7(13)5(15-4-2)6(12)8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyPNGYPPUTYXXEMR-UHFFFAOYSA-N
MW244.23 g/mol
LogP1.80
Rot. Bonds5

About ethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate

ethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 10634023) has the molecular formula C8H11F3O3S and a molecular weight of 244.23 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate
PubChem CID10634023
Molecular FormulaC8H11F3O3S
Molecular Weight244.23 g/mol
Exact Mass244.04
IUPAC Nameethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(SCC)C(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O3S/c1-3-14-7(13)5(15-4-2)6(12)8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyPNGYPPUTYXXEMR-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2,2'-sulfanediylbis(3-oxobutanoate)
CID 230857
Ethyl 4-oxo-2-(trifluoromethyl)thiolane-3-carboxylate
CID 13398692
Ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate
CID 14062055
Ethyl 2-(dimethyl-lambda4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 135075686
Bis[2-(heptafluobutyryloxy)propyl]sulfide
CID 136664379
Ethyl 4-(ethylsulfanyl)-3-oxobutanoate
CID 54370992
3-Acetyl-4-ethyl-6-methyl-5,6-dihydro-2H-1,4lambda(4)-oxathiin-2-one
CID 434306
Ethyl 3-oxo-2-(trifluoromethylthio)butanecarboxylate
CID 13778306
2-(Chlorodifluoromethylthio)-3-oxo-butanoic acid ethyl ester
CID 14144957
Ethyl 4,4,4-trifluoro-2-(2-hydroxyethylsulfanyl)-3-oxobutanoate
CID 12151231
2-(2,2,2-Trifluoroethylsulfanyl)ethyl 3-oxobutanoate
CID 54321236
(3,3,4-Trifluoro-1-sulfanylbutyl) 3-oxobutanoate
CID 88774569

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate (CID 10634023) is ethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)C(SCC)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is PNGYPPUTYXXEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S/c1-3-14-7(13)5(15-4-2)6(12)8(9,10)11/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate?
ethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 244.23 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyl-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 10634023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).