dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate

C11H8O4S6 — CID 14289907

IUPACdimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCS3)S2)S1
InChIInChI=1S/C11H8O4S6/c1-14-6(12)4-5(7(13)15-2)19-10(18-4)11-20-8-9(21-11)17-3-16-8/h3H2,1-2H3
InChIKeyXFJLFOVPHSTERI-UHFFFAOYSA-N
MW396.58 g/mol
LogP4.19
Rot. Bonds2

About dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 14289907) has the molecular formula C11H8O4S6 and a molecular weight of 396.58 g/mol. Its IUPAC name is dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID14289907
Molecular FormulaC11H8O4S6
Molecular Weight396.58 g/mol
Exact Mass395.87
IUPAC Namedimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCS3)S2)S1
InChIInChI=1S/C11H8O4S6/c1-14-6(12)4-5(7(13)15-2)19-10(18-4)11-20-8-9(21-11)17-3-16-8/h3H2,1-2H3
InChIKeyXFJLFOVPHSTERI-UHFFFAOYSA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate with MolForge

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Related Compounds

Dimethyl 2-[2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 394305
4,5-dimethyl 2-[bis(methoxycarbonyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
CID 10741581
4,5-Dicarbomethoxy-1,3-dithiole
CID 12485891
Dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 14948442
Dimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 10619673
Dimethyl 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11015141
Dimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate
CID 613082
Dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11759030
dimethyl 2-(3H-dithiolo[3,4-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 19024987
Dimethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 58225660
Methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate
CID 89503638
Dimethyl 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-1,3-dithiole-4,5-dicarboxylate
CID 148067972

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 14289907) is dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCS3)S2)S1.
What is the InChIKey of dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is XFJLFOVPHSTERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4S6/c1-14-6(12)4-5(7(13)15-2)19-10(18-4)11-20-8-9(21-11)17-3-16-8/h3H2,1-2H3.
What are the key properties of dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 396.58 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 14289907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).