ethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate

C12H11F3O3S — CID 141259130

IUPACethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate
SMILESCCOC(=O)C(CC(=C=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C12H11F3O3S/c1-2-18-11(17)9(12(13,14)15)6-8(7-16)10-4-3-5-19-10/h3-5,9H,2,6H2,1H3
InChIKeySLLTYNZCWHAEFE-UHFFFAOYSA-N
MW292.28 g/mol
LogP3.09
Rot. Bonds5

About ethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate

ethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate (PubChem CID 141259130) has the molecular formula C12H11F3O3S and a molecular weight of 292.28 g/mol. Its IUPAC name is ethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate
PubChem CID141259130
Molecular FormulaC12H11F3O3S
Molecular Weight292.28 g/mol
Exact Mass292.04
IUPAC Nameethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate
SMILESCCOC(=O)C(CC(=C=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C12H11F3O3S/c1-2-18-11(17)9(12(13,14)15)6-8(7-16)10-4-3-5-19-10/h3-5,9H,2,6H2,1H3
InChIKeySLLTYNZCWHAEFE-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate (CID 141259130) is ethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate is CCOC(=O)C(CC(=C=O)c1cccs1)C(F)(F)F.
What is the InChIKey of ethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is SLLTYNZCWHAEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3S/c1-2-18-11(17)9(12(13,14)15)6-8(7-16)10-4-3-5-19-10/h3-5,9H,2,6H2,1H3.
What are the key properties of ethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate?
ethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 292.28 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 141259130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).