dimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate

C9H8O5S2 — CID 13120069

IUPACdimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC=O)S1
InChIInChI=1S/C9H8O5S2/c1-13-8(11)6-7(9(12)14-2)16-5(15-6)3-4-10/h3-4H,1-2H3
InChIKeyYUNBHDKMSIZOBG-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.06
Rot. Bonds3

About dimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 13120069) has the molecular formula C9H8O5S2 and a molecular weight of 260.29 g/mol. Its IUPAC name is dimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID13120069
Molecular FormulaC9H8O5S2
Molecular Weight260.29 g/mol
Exact Mass259.98
IUPAC Namedimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC=O)S1
InChIInChI=1S/C9H8O5S2/c1-13-8(11)6-7(9(12)14-2)16-5(15-6)3-4-10/h3-4H,1-2H3
InChIKeyYUNBHDKMSIZOBG-UHFFFAOYSA-N
XLogP1.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate
CID 12787033
Dimethyl 2-methylidene-1,3-dithiole-4,5-dicarboxylate
CID 10657202
Dimethyl 2-prop-2-yn-1-ylidene-1,3-dithiole-4,5-dicarboxylate
CID 11299833
dimethyl 2-[(E)-4-oxobut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate
CID 134887026
Dimethyl 2-ethylidene-1,3-dithiole-4,5-dicarboxylate
CID 10776826
Diethyl 2-oxo-1,3-dithiole-4,5-dicarboxylate
CID 23462645
Dipropan-2-yl 2-oxo-1,3-dithiole-4,5-dicarboxylate
CID 23462647
dimethyl (E)-2-methylsulfanylcarbothioylsulfanylbut-2-enedioate
CID 89084184
Methyl 5-formyl-2-sulfanylidene-1,3-dithiole-4-carboxylate
CID 89084191
Dimethyl 2-(2-oxopropylidene)-1,3-dithiole-4,5-dicarboxylate
CID 10540259
2-Butenedioic acid, 2-[(ethoxythioxomethyl)thio]-, dimethyl ester, (Z)-
CID 13262593
Ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)acetate
CID 14245465

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate (CID 13120069) is dimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC=O)S1.
What is the InChIKey of dimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is YUNBHDKMSIZOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5S2/c1-13-8(11)6-7(9(12)14-2)16-5(15-6)3-4-10/h3-4H,1-2H3.
What are the key properties of dimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 13120069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).