diethyl 1,1,4,4-tetraoxo-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate

C10H14O8S2 — CID 56839093

IUPACdiethyl 1,1,4,4-tetraoxo-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)S(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C10H14O8S2/c1-3-17-9(11)7-8(10(12)18-4-2)20(15,16)6-5-19(7,13)14/h3-6H2,1-2H3
InChIKeyQULXYIHLUYMSCP-UHFFFAOYSA-N
MW326.35 g/mol
LogP-0.83
Rot. Bonds4

About diethyl 1,1,4,4-tetraoxo-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate

diethyl 1,1,4,4-tetraoxo-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate (PubChem CID 56839093) has the molecular formula C10H14O8S2 and a molecular weight of 326.35 g/mol. Its IUPAC name is diethyl 1,1,4,4-tetraoxo-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,1,4,4-tetraoxo-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate
PubChem CID56839093
Molecular FormulaC10H14O8S2
Molecular Weight326.35 g/mol
Exact Mass326.01
IUPAC Namediethyl 1,1,4,4-tetraoxo-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)S(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C10H14O8S2/c1-3-17-9(11)7-8(10(12)18-4-2)20(15,16)6-5-19(7,13)14/h3-6H2,1-2H3
InChIKeyQULXYIHLUYMSCP-UHFFFAOYSA-N
XLogP-0.83
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,1,4,4-tetraoxo-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate?
The IUPAC name of diethyl 1,1,4,4-tetraoxo-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate (CID 56839093) is diethyl 1,1,4,4-tetraoxo-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 1,1,4,4-tetraoxo-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate?
The canonical SMILES for diethyl 1,1,4,4-tetraoxo-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)S(=O)(=O)CCS1(=O)=O.
What is the InChIKey of diethyl 1,1,4,4-tetraoxo-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate?
The InChIKey is QULXYIHLUYMSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O8S2/c1-3-17-9(11)7-8(10(12)18-4-2)20(15,16)6-5-19(7,13)14/h3-6H2,1-2H3.
What are the key properties of diethyl 1,1,4,4-tetraoxo-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate?
diethyl 1,1,4,4-tetraoxo-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate has a molecular weight of 326.35 g/mol, XLogP of -0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,1,4,4-tetraoxo-2,3-dihydro-1,4-dithiine-5,6-dicarboxylate is sourced from PubChem (CID 56839093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).