dimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate

C11H10O5S2 — CID 134887026

IUPACdimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C/C=C/C=O)S1
InChIInChI=1S/C11H10O5S2/c1-15-10(13)8-9(11(14)16-2)18-7(17-8)5-3-4-6-12/h3-6H,1-2H3/b4-3+
InChIKeyZBINNVFVGVLTOP-ONEGZZNKSA-N
MW286.33 g/mol
LogP1.62
Rot. Bonds4

About dimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 134887026) has the molecular formula C11H10O5S2 and a molecular weight of 286.33 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID134887026
Molecular FormulaC11H10O5S2
Molecular Weight286.33 g/mol
Exact Mass286.00
IUPAC Namedimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C/C=C/C=O)S1
InChIInChI=1S/C11H10O5S2/c1-15-10(13)8-9(11(14)16-2)18-7(17-8)5-3-4-6-12/h3-6H,1-2H3/b4-3+
InChIKeyZBINNVFVGVLTOP-ONEGZZNKSA-N
XLogP1.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate (CID 134887026) is dimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C/C=C/C=O)S1.
What is the InChIKey of dimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is ZBINNVFVGVLTOP-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H10O5S2/c1-15-10(13)8-9(11(14)16-2)18-7(17-8)5-3-4-6-12/h3-6H,1-2H3/b4-3+.
What are the key properties of dimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 286.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 134887026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).