dimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

C12H10O6S5 — CID 101167275

IUPACdimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(CS(=O)(=O)C3)S2)S1
InChIInChI=1S/C12H10O6S5/c1-17-9(13)7-8(10(14)18-2)22-12(21-7)11-19-5-3-23(15,16)4-6(5)20-11/h3-4H2,1-2H3
InChIKeyRGCGWHGAJXIITL-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.27
Rot. Bonds2

About dimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101167275) has the molecular formula C12H10O6S5 and a molecular weight of 410.54 g/mol. Its IUPAC name is dimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID101167275
Molecular FormulaC12H10O6S5
Molecular Weight410.54 g/mol
Exact Mass409.91
IUPAC Namedimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(CS(=O)(=O)C3)S2)S1
InChIInChI=1S/C12H10O6S5/c1-17-9(13)7-8(10(14)18-2)22-12(21-7)11-19-5-3-23(15,16)4-6(5)20-11/h3-4H2,1-2H3
InChIKeyRGCGWHGAJXIITL-UHFFFAOYSA-N
XLogP2.27
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze dimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-(3H-dithiolo[3,4-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 19024987
Dimethyl 2-[2-(1,3-dithiolan-2-yl)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102438761

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 101167275) is dimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(CS(=O)(=O)C3)S2)S1.
What is the InChIKey of dimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is RGCGWHGAJXIITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6S5/c1-17-9(13)7-8(10(14)18-2)22-12(21-7)11-19-5-3-23(15,16)4-6(5)20-11/h3-4H2,1-2H3.
What are the key properties of dimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 410.54 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101167275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).