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

C10H10O5S2 — CID 10540259

IUPACdimethyl 2-(2-oxopropylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC(C)=O)S1
InChIInChI=1S/C10H10O5S2/c1-5(11)4-6-16-7(9(12)14-2)8(17-6)10(13)15-3/h4H,1-3H3
InChIKeyQLRLWDRQWMGUMF-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.45
Rot. Bonds3

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

dimethyl 2-(2-oxopropylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 10540259) has the molecular formula C10H10O5S2 and a molecular weight of 274.32 g/mol. Its IUPAC name is dimethyl 2-(2-oxopropylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-oxopropylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID10540259
Molecular FormulaC10H10O5S2
Molecular Weight274.32 g/mol
Exact Mass274.00
IUPAC Namedimethyl 2-(2-oxopropylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC(C)=O)S1
InChIInChI=1S/C10H10O5S2/c1-5(11)4-6-16-7(9(12)14-2)8(17-6)10(13)15-3/h4H,1-3H3
InChIKeyQLRLWDRQWMGUMF-UHFFFAOYSA-N
XLogP1.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.45
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-oxopropylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(2-oxopropylidene)-1,3-dithiole-4,5-dicarboxylate (CID 10540259) is dimethyl 2-(2-oxopropylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-oxopropylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-oxopropylidene)-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC(C)=O)S1.
What is the InChIKey of dimethyl 2-(2-oxopropylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is QLRLWDRQWMGUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S2/c1-5(11)4-6-16-7(9(12)14-2)8(17-6)10(13)15-3/h4H,1-3H3.
What are the key properties of dimethyl 2-(2-oxopropylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(2-oxopropylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-oxopropylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 10540259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).