ethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-λ4-sulfanylidene]-3-oxobutanoate

C13H13F3O3S — CID 135058875

IUPACethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-λ4-sulfanylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(C(=O)C(F)(F)F)=S(/C)c1ccccc1
InChIInChI=1S/C13H13F3O3S/c1-3-19-12(18)10(11(17)13(14,15)16)20(2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyCMESZCVDADUPPJ-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.81
Rot. Bonds4

About ethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-λ4-sulfanylidene]-3-oxobutanoate

ethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-λ4-sulfanylidene]-3-oxobutanoate (PubChem CID 135058875) has the molecular formula C13H13F3O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is ethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-λ4-sulfanylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-λ4-sulfanylidene]-3-oxobutanoate
PubChem CID135058875
Molecular FormulaC13H13F3O3S
Molecular Weight306.31 g/mol
Exact Mass306.05
IUPAC Nameethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-λ4-sulfanylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(C(=O)C(F)(F)F)=S(/C)c1ccccc1
InChIInChI=1S/C13H13F3O3S/c1-3-19-12(18)10(11(17)13(14,15)16)20(2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyCMESZCVDADUPPJ-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
CID 10355041
Ethyl 3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanoate
CID 13834295
Ethyl 4,4,4-trifluoro-3-(phenylsulfanyl)butanoate
CID 14062054
Phenyl 1-(acetoxy)-3,3,3-trifluoropropyl sulfide
CID 14959284
Ethyl 4,4-difluoro-3-oxo-4-phenylsulfanylbutanoate
CID 129880378
Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
CID 134832635
Ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate
CID 135057674
[2,4-Dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium
CID 164668415
Methyl 3-oxo-4-(phenylsulfanyl)butanoate
CID 10911194

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-λ4-sulfanylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-λ4-sulfanylidene]-3-oxobutanoate (CID 135058875) is ethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-λ4-sulfanylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-λ4-sulfanylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-λ4-sulfanylidene]-3-oxobutanoate is CCOC(=O)/C(C(=O)C(F)(F)F)=S(/C)c1ccccc1.
What is the InChIKey of ethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-λ4-sulfanylidene]-3-oxobutanoate?
The InChIKey is CMESZCVDADUPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3S/c1-3-19-12(18)10(11(17)13(14,15)16)20(2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-λ4-sulfanylidene]-3-oxobutanoate?
ethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-λ4-sulfanylidene]-3-oxobutanoate has a molecular weight of 306.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-λ4-sulfanylidene]-3-oxobutanoate is sourced from PubChem (CID 135058875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).