diethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

C12H12O4S4 — CID 589890

IUPACdiethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC(=C2SC=CS2)S1
InChIInChI=1S/C12H12O4S4/c1-3-15-9(13)7-8(10(14)16-4-2)20-12(19-7)11-17-5-6-18-11/h5-6H,3-4H2,1-2H3
InChIKeyNMWXZOKCDSANRB-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.88
Rot. Bonds4

About diethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

diethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 589890) has the molecular formula C12H12O4S4 and a molecular weight of 348.49 g/mol. Its IUPAC name is diethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID589890
Molecular FormulaC12H12O4S4
Molecular Weight348.49 g/mol
Exact Mass347.96
IUPAC Namediethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC(=C2SC=CS2)S1
InChIInChI=1S/C12H12O4S4/c1-3-15-9(13)7-8(10(14)16-4-2)20-12(19-7)11-17-5-6-18-11/h5-6H,3-4H2,1-2H3
InChIKeyNMWXZOKCDSANRB-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 589890) is diethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)SC(=C2SC=CS2)S1.
What is the InChIKey of diethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is NMWXZOKCDSANRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S4/c1-3-15-9(13)7-8(10(14)16-4-2)20-12(19-7)11-17-5-6-18-11/h5-6H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
diethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 348.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 589890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).