dimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

C14H8O6S4 — CID 102178826

IUPACdimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(S2)C(=O)C=CC3=O)S1
InChIInChI=1S/C14H8O6S4/c1-19-11(17)9-10(12(18)20-2)24-14(23-9)13-21-7-5(15)3-4-6(16)8(7)22-13/h3-4H,1-2H3
InChIKeyZNRSUIKCFDQQGY-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.55
Rot. Bonds2

About dimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 102178826) has the molecular formula C14H8O6S4 and a molecular weight of 400.48 g/mol. Its IUPAC name is dimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID102178826
Molecular FormulaC14H8O6S4
Molecular Weight400.48 g/mol
Exact Mass399.92
IUPAC Namedimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(S2)C(=O)C=CC3=O)S1
InChIInChI=1S/C14H8O6S4/c1-19-11(17)9-10(12(18)20-2)24-14(23-9)13-21-7-5(15)3-4-6(16)8(7)22-13/h3-4H,1-2H3
InChIKeyZNRSUIKCFDQQGY-UHFFFAOYSA-N
XLogP2.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2-[2-(4,5-diacetyl-1,3-dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102600465

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 102178826) is dimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(S2)C(=O)C=CC3=O)S1.
What is the InChIKey of dimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is ZNRSUIKCFDQQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O6S4/c1-19-11(17)9-10(12(18)20-2)24-14(23-9)13-21-7-5(15)3-4-6(16)8(7)22-13/h3-4H,1-2H3.
What are the key properties of dimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 102178826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).