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

C11H8O4S6 — CID 15743651

IUPAC2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)SC(=C2SC3=C(SCCCS3)S2)S1
InChIInChI=1S/C11H8O4S6/c12-6(13)4-5(7(14)15)19-10(18-4)11-20-8-9(21-11)17-3-1-2-16-8/h1-3H2,(H,12,13)(H,14,15)
InChIKeyURLRKXLQOLBISU-UHFFFAOYSA-N
MW396.58 g/mol
LogP4.45
Rot. Bonds2

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

2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid (PubChem CID 15743651) has the molecular formula C11H8O4S6 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
PubChem CID15743651
Molecular FormulaC11H8O4S6
Molecular Weight396.58 g/mol
Exact Mass395.87
IUPAC Name2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)SC(=C2SC3=C(SCCCS3)S2)S1
InChIInChI=1S/C11H8O4S6/c12-6(13)4-5(7(14)15)19-10(18-4)11-20-8-9(21-11)17-3-1-2-16-8/h1-3H2,(H,12,13)(H,14,15)
InChIKeyURLRKXLQOLBISU-UHFFFAOYSA-N
XLogP4.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-(2H-1,3-Dithiol-2-ylidene)-2H-1,3-dithiole-4,5-dicarboxylic acid
CID 19875612
2-(4,5-Dicarboxy-1,3-dithiol-2-yl)-1,3-dithiole-4,5-dicarboxylic acid
CID 129190532
2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 102263686
2-[4,5-Bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid
CID 132531307

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid?
The IUPAC name of 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid (CID 15743651) is 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid?
The canonical SMILES for 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid is O=C(O)C1=C(C(=O)O)SC(=C2SC3=C(SCCCS3)S2)S1.
What is the InChIKey of 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid?
The InChIKey is URLRKXLQOLBISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4S6/c12-6(13)4-5(7(14)15)19-10(18-4)11-20-8-9(21-11)17-3-1-2-16-8/h1-3H2,(H,12,13)(H,14,15).
What are the key properties of 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid?
2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid has a molecular weight of 396.58 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid is sourced from PubChem (CID 15743651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).