dimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate

C13H10O5S2Se2 — CID 11762416

IUPACdimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC(C=O)=C2[Se]C=C[Se]2)S1
InChIInChI=1S/C13H10O5S2Se2/c1-17-11(15)9-10(12(16)18-2)20-8(19-9)5-7(6-14)13-21-3-4-22-13/h3-6H,1-2H3
InChIKeySBTCIPTVDXNVQY-UHFFFAOYSA-N
MW468.27 g/mol
LogP1.17
Rot. Bonds4

About dimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 11762416) has the molecular formula C13H10O5S2Se2 and a molecular weight of 468.27 g/mol. Its IUPAC name is dimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID11762416
Molecular FormulaC13H10O5S2Se2
Molecular Weight468.27 g/mol
Exact Mass469.83
IUPAC Namedimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC(C=O)=C2[Se]C=C[Se]2)S1
InChIInChI=1S/C13H10O5S2Se2/c1-17-11(15)9-10(12(16)18-2)20-8(19-9)5-7(6-14)13-21-3-4-22-13/h3-6H,1-2H3
InChIKeySBTCIPTVDXNVQY-UHFFFAOYSA-N
XLogP1.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.27
LogP ≤ 51.17
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)-4-oxobutylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11146883
Dimethyl 2-selenopyran-4-ylidene-1,3-dithiole-4,5-dicarboxylate
CID 14091568
Dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate
CID 122369580

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate (CID 11762416) is dimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC(C=O)=C2[Se]C=C[Se]2)S1.
What is the InChIKey of dimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is SBTCIPTVDXNVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5S2Se2/c1-17-11(15)9-10(12(16)18-2)20-8(19-9)5-7(6-14)13-21-3-4-22-13/h3-6H,1-2H3.
What are the key properties of dimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 468.27 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 11762416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).