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

C11H6O4S6-2 — CID 102263686

IUPAC2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
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)/p-2
InChIKeyURLRKXLQOLBISU-UHFFFAOYSA-L
MW394.57 g/mol
LogP1.78
Rot. Bonds2

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

2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 102263686) has the molecular formula C11H6O4S6-2 and a molecular weight of 394.57 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-dicarboxylate.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID102263686
Molecular FormulaC11H6O4S6-2
Molecular Weight394.57 g/mol
Exact Mass393.86
IUPAC Name2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
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)/p-2
InChIKeyURLRKXLQOLBISU-UHFFFAOYSA-L
XLogP1.78
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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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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-dicarboxylate?
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-dicarboxylate (CID 102263686) is 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 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 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate 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-dicarboxylate?
The InChIKey is URLRKXLQOLBISU-UHFFFAOYSA-L. 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)/p-2.
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-dicarboxylate?
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 394.57 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 10 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-dicarboxylate is sourced from PubChem (CID 102263686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).