diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate

C9H10N2O4S — CID 91266565

IUPACdiethyl 2-sulfanylideneimidazole-4,5-dicarboxylate
SMILESCCOC(=O)C1=NC(=S)N=C1C(=O)OCC
InChIInChI=1S/C9H10N2O4S/c1-3-14-7(12)5-6(8(13)15-4-2)11-9(16)10-5/h3-4H2,1-2H3
InChIKeyQEQIMBHAGWKIGQ-UHFFFAOYSA-N
MW242.26 g/mol
LogP0.29
Rot. Bonds4

About diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate

diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate (PubChem CID 91266565) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-sulfanylideneimidazole-4,5-dicarboxylate
PubChem CID91266565
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC Namediethyl 2-sulfanylideneimidazole-4,5-dicarboxylate
SMILESCCOC(=O)C1=NC(=S)N=C1C(=O)OCC
InChIInChI=1S/C9H10N2O4S/c1-3-14-7(12)5-6(8(13)15-4-2)11-9(16)10-5/h3-4H2,1-2H3
InChIKeyQEQIMBHAGWKIGQ-UHFFFAOYSA-N
XLogP0.29
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate
CID 97050355
diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
CID 4271345
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
diethyl phthalazine-6,7-dicarboxylate
CID 13115748
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
CID 163395737
CID 163395737
ethyl 4,5-dimethyl-1,2-oxazole-3-carboxylate
CID 11629661
diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate
CID 135439319
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 7-hydroxypyrrolo[2,3-b]pyridine-4-carboxylate
CID 152705884

Frequently Asked Questions

What is the IUPAC name of diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate (CID 91266565) is diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate is CCOC(=O)C1=NC(=S)N=C1C(=O)OCC.
What is the InChIKey of diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate?
The InChIKey is QEQIMBHAGWKIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4S/c1-3-14-7(12)5-6(8(13)15-4-2)11-9(16)10-5/h3-4H2,1-2H3.
What are the key properties of diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate?
diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate has a molecular weight of 242.26 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate is sourced from PubChem (CID 91266565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).