ethyl 2-(dimethyl-λ4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate

C8H11F3O3S — CID 135075686

IUPACethyl 2-(dimethyl-λ4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(C(=O)C(F)(F)F)=S(C)C
InChIInChI=1S/C8H11F3O3S/c1-4-14-7(13)5(15(2)3)6(12)8(9,10)11/h4H2,1-3H3
InChIKeyGZNLEYDDRPJWOX-UHFFFAOYSA-N
MW244.23 g/mol
LogP1.38
Rot. Bonds3

About ethyl 2-(dimethyl-λ4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate

ethyl 2-(dimethyl-λ4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 135075686) has the molecular formula C8H11F3O3S and a molecular weight of 244.23 g/mol. Its IUPAC name is ethyl 2-(dimethyl-λ4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(dimethyl-λ4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate
PubChem CID135075686
Molecular FormulaC8H11F3O3S
Molecular Weight244.23 g/mol
Exact Mass244.04
IUPAC Nameethyl 2-(dimethyl-λ4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(C(=O)C(F)(F)F)=S(C)C
InChIInChI=1S/C8H11F3O3S/c1-4-14-7(13)5(15(2)3)6(12)8(9,10)11/h4H2,1-3H3
InChIKeyGZNLEYDDRPJWOX-UHFFFAOYSA-N
XLogP1.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 51.38
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethyl-λ4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-(dimethyl-λ4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate (CID 135075686) is ethyl 2-(dimethyl-λ4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(dimethyl-λ4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-(dimethyl-λ4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)C(C(=O)C(F)(F)F)=S(C)C.
What is the InChIKey of ethyl 2-(dimethyl-λ4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is GZNLEYDDRPJWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S/c1-4-14-7(13)5(15(2)3)6(12)8(9,10)11/h4H2,1-3H3.
What are the key properties of ethyl 2-(dimethyl-λ4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate?
ethyl 2-(dimethyl-λ4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 244.23 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethyl-λ4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 135075686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).