dimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

C13H12O4S6 — CID 14289909

IUPACdimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCCCS3)S2)S1
InChIInChI=1S/C13H12O4S6/c1-16-8(14)6-7(9(15)17-2)21-12(20-6)13-22-10-11(23-13)19-5-3-4-18-10/h3-5H2,1-2H3
InChIKeyZAISCMOTWBZTQF-UHFFFAOYSA-N
MW424.64 g/mol
LogP4.63
Rot. Bonds2

About dimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 14289909) has the molecular formula C13H12O4S6 and a molecular weight of 424.64 g/mol. Its IUPAC name is dimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID14289909
Molecular FormulaC13H12O4S6
Molecular Weight424.64 g/mol
Exact Mass423.91
IUPAC Namedimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCCCS3)S2)S1
InChIInChI=1S/C13H12O4S6/c1-16-8(14)6-7(9(15)17-2)21-12(20-6)13-22-10-11(23-13)19-5-3-4-18-10/h3-5H2,1-2H3
InChIKeyZAISCMOTWBZTQF-UHFFFAOYSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.64
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze dimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate with MolForge

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Related Compounds

Dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11069623
Dimethyl 2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 10766400
Dimethyl 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11015141
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-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate
CID 141197241
Dimethyl 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-1,3-dithiole-4,5-dicarboxylate
CID 148067972
Bis(carbon dioxide);dimethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 157960387
Dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 100978639
Dimethyl 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101563488

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 14289909) is dimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCCCS3)S2)S1.
What is the InChIKey of dimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is ZAISCMOTWBZTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S6/c1-16-8(14)6-7(9(15)17-2)21-12(20-6)13-22-10-11(23-13)19-5-3-4-18-10/h3-5H2,1-2H3.
What are the key properties of dimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 424.64 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 14289909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).