ethyl 1,1,3,3-tetraoxo-1,3-dithiole-4-carboxylate

C6H8O6S2 — CID 141390225

IUPACethyl 1,1,3,3-tetraoxo-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=CS(=O)(=O)CS1(=O)=O
InChIInChI=1S/C6H8O6S2/c1-2-12-6(7)5-3-13(8,9)4-14(5,10)11/h3H,2,4H2,1H3
InChIKeyXMGQTCIPOCXAMA-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.81
Rot. Bonds2

About ethyl 1,1,3,3-tetraoxo-1,3-dithiole-4-carboxylate

ethyl 1,1,3,3-tetraoxo-1,3-dithiole-4-carboxylate (PubChem CID 141390225) has the molecular formula C6H8O6S2 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl 1,1,3,3-tetraoxo-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,1,3,3-tetraoxo-1,3-dithiole-4-carboxylate
PubChem CID141390225
Molecular FormulaC6H8O6S2
Molecular Weight240.26 g/mol
Exact Mass239.98
IUPAC Nameethyl 1,1,3,3-tetraoxo-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=CS(=O)(=O)CS1(=O)=O
InChIInChI=1S/C6H8O6S2/c1-2-12-6(7)5-3-13(8,9)4-14(5,10)11/h3H,2,4H2,1H3
InChIKeyXMGQTCIPOCXAMA-UHFFFAOYSA-N
XLogP-0.81
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,1,3,3-tetraoxo-1,3-dithiole-4-carboxylate?
The IUPAC name of ethyl 1,1,3,3-tetraoxo-1,3-dithiole-4-carboxylate (CID 141390225) is ethyl 1,1,3,3-tetraoxo-1,3-dithiole-4-carboxylate.
What is the SMILES notation for ethyl 1,1,3,3-tetraoxo-1,3-dithiole-4-carboxylate?
The canonical SMILES for ethyl 1,1,3,3-tetraoxo-1,3-dithiole-4-carboxylate is CCOC(=O)C1=CS(=O)(=O)CS1(=O)=O.
What is the InChIKey of ethyl 1,1,3,3-tetraoxo-1,3-dithiole-4-carboxylate?
The InChIKey is XMGQTCIPOCXAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O6S2/c1-2-12-6(7)5-3-13(8,9)4-14(5,10)11/h3H,2,4H2,1H3.
What are the key properties of ethyl 1,1,3,3-tetraoxo-1,3-dithiole-4-carboxylate?
ethyl 1,1,3,3-tetraoxo-1,3-dithiole-4-carboxylate has a molecular weight of 240.26 g/mol, XLogP of -0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1,3,3-tetraoxo-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 141390225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).