diethyl 1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate

C16H20O8S2 — CID 2817567

IUPACdiethyl 1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)S(=O)(=O)CS1(=O)=O
InChIInChI=1S/C16H20O8S2/c1-3-23-15(17)13-12(11-8-6-5-7-9-11)14(16(18)24-4-2)26(21,22)10-25(13,19)20/h5-9,12-14H,3-4,10H2,1-2H3
InChIKeyGWNSGZCPLVAUFS-UHFFFAOYSA-N
MW404.46 g/mol
LogP0.43
Rot. Bonds5

About diethyl 1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate

diethyl 1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate (PubChem CID 2817567) has the molecular formula C16H20O8S2 and a molecular weight of 404.46 g/mol. Its IUPAC name is diethyl 1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate
PubChem CID2817567
Molecular FormulaC16H20O8S2
Molecular Weight404.46 g/mol
Exact Mass404.06
IUPAC Namediethyl 1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)S(=O)(=O)CS1(=O)=O
InChIInChI=1S/C16H20O8S2/c1-3-23-15(17)13-12(11-8-6-5-7-9-11)14(16(18)24-4-2)26(21,22)10-25(13,19)20/h5-9,12-14H,3-4,10H2,1-2H3
InChIKeyGWNSGZCPLVAUFS-UHFFFAOYSA-N
XLogP0.43
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate?
The IUPAC name of diethyl 1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate (CID 2817567) is diethyl 1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate.
What is the SMILES notation for diethyl 1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate?
The canonical SMILES for diethyl 1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate is CCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)S(=O)(=O)CS1(=O)=O.
What is the InChIKey of diethyl 1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate?
The InChIKey is GWNSGZCPLVAUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O8S2/c1-3-23-15(17)13-12(11-8-6-5-7-9-11)14(16(18)24-4-2)26(21,22)10-25(13,19)20/h5-9,12-14H,3-4,10H2,1-2H3.
What are the key properties of diethyl 1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate?
diethyl 1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate has a molecular weight of 404.46 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate is sourced from PubChem (CID 2817567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).