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

C16H14O6S4 — CID 102600465

IUPACdimethyl 2-[2-(4,5-diacetyl-1,3-dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC=C2SC(C(C)=O)=C(C(C)=O)S2)S1
InChIInChI=1S/C16H14O6S4/c1-7(17)11-12(8(2)18)24-9(23-11)5-6-10-25-13(15(19)21-3)14(26-10)16(20)22-4/h5-6H,1-4H3
InChIKeyTWLCHKGZVMFLQF-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.58
Rot. Bonds5

About dimethyl 2-[2-(4,5-diacetyl-1,3-dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2-(4,5-diacetyl-1,3-dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 102600465) has the molecular formula C16H14O6S4 and a molecular weight of 430.55 g/mol. Its IUPAC name is dimethyl 2-[2-(4,5-diacetyl-1,3-dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-(4,5-diacetyl-1,3-dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID102600465
Molecular FormulaC16H14O6S4
Molecular Weight430.55 g/mol
Exact Mass429.97
IUPAC Namedimethyl 2-[2-(4,5-diacetyl-1,3-dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC=C2SC(C(C)=O)=C(C(C)=O)S2)S1
InChIInChI=1S/C16H14O6S4/c1-7(17)11-12(8(2)18)24-9(23-11)5-6-10-25-13(15(19)21-3)14(26-10)16(20)22-4/h5-6H,1-4H3
InChIKeyTWLCHKGZVMFLQF-UHFFFAOYSA-N
XLogP3.58
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate
CID 20715611
Dimethyl 2-(2-oxopropylidene)-1,3-dithiole-4,5-dicarboxylate
CID 10540259
dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10696801
Dimethyl 2-(4,7-dioxo-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 102178826

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(4,5-diacetyl-1,3-dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2-(4,5-diacetyl-1,3-dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate (CID 102600465) is dimethyl 2-[2-(4,5-diacetyl-1,3-dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-(4,5-diacetyl-1,3-dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-(4,5-diacetyl-1,3-dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC=C2SC(C(C)=O)=C(C(C)=O)S2)S1.
What is the InChIKey of dimethyl 2-[2-(4,5-diacetyl-1,3-dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is TWLCHKGZVMFLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S4/c1-7(17)11-12(8(2)18)24-9(23-11)5-6-10-25-13(15(19)21-3)14(26-10)16(20)22-4/h5-6H,1-4H3.
What are the key properties of dimethyl 2-[2-(4,5-diacetyl-1,3-dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2-(4,5-diacetyl-1,3-dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 430.55 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(4,5-diacetyl-1,3-dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 102600465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).