ethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate

C11H11F3O5S — CID 5364029

IUPACethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate
SMILESCCOC(=O)C1=C(C)O/C(=C(/C(=O)OC)C(F)(F)F)S1
InChIInChI=1S/C11H11F3O5S/c1-4-18-9(16)7-5(2)19-10(20-7)6(8(15)17-3)11(12,13)14/h4H2,1-3H3/b10-6+
InChIKeyYIOQYYIGBWNHCI-UXBLZVDNSA-N
MW312.27 g/mol
LogP2.49
Rot. Bonds3

About ethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate

ethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate (PubChem CID 5364029) has the molecular formula C11H11F3O5S and a molecular weight of 312.27 g/mol. Its IUPAC name is ethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate
PubChem CID5364029
Molecular FormulaC11H11F3O5S
Molecular Weight312.27 g/mol
Exact Mass312.03
IUPAC Nameethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate
SMILESCCOC(=O)C1=C(C)O/C(=C(/C(=O)OC)C(F)(F)F)S1
InChIInChI=1S/C11H11F3O5S/c1-4-18-9(16)7-5(2)19-10(20-7)6(8(15)17-3)11(12,13)14/h4H2,1-3H3/b10-6+
InChIKeyYIOQYYIGBWNHCI-UXBLZVDNSA-N
XLogP2.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate?
The IUPAC name of ethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate (CID 5364029) is ethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate.
What is the SMILES notation for ethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate?
The canonical SMILES for ethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate is CCOC(=O)C1=C(C)O/C(=C(/C(=O)OC)C(F)(F)F)S1.
What is the InChIKey of ethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate?
The InChIKey is YIOQYYIGBWNHCI-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H11F3O5S/c1-4-18-9(16)7-5(2)19-10(20-7)6(8(15)17-3)11(12,13)14/h4H2,1-3H3/b10-6+.
What are the key properties of ethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate?
ethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate has a molecular weight of 312.27 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate is sourced from PubChem (CID 5364029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).