3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid

C14H18N4O4S2 — CID 24860791

IUPAC3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid
SMILESO=C(O)c1nc(N2CCSCC2)c(C(=O)O)nc1N1CCSCC1
InChIInChI=1S/C14H18N4O4S2/c19-13(20)9-11(17-1-5-23-6-2-17)15-10(14(21)22)12(16-9)18-3-7-24-8-4-18/h1-8H2,(H,19,20)(H,21,22)
InChIKeyYKHQAAAOCUSOTP-UHFFFAOYSA-N
MW370.46 g/mol
LogP0.98
Rot. Bonds4

About 3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid

3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid (PubChem CID 24860791) has the molecular formula C14H18N4O4S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid
PubChem CID24860791
Molecular FormulaC14H18N4O4S2
Molecular Weight370.46 g/mol
Exact Mass370.08
IUPAC Name3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid
SMILESO=C(O)c1nc(N2CCSCC2)c(C(=O)O)nc1N1CCSCC1
InChIInChI=1S/C14H18N4O4S2/c19-13(20)9-11(17-1-5-23-6-2-17)15-10(14(21)22)12(16-9)18-3-7-24-8-4-18/h1-8H2,(H,19,20)(H,21,22)
InChIKeyYKHQAAAOCUSOTP-UHFFFAOYSA-N
XLogP0.98
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3,6-Dimorpholin-4-ylpyrazine-2,5-dicarboxylic acid
CID 24860727
3,6-Di(piperazin-1-yl)pyrazine-2,5-dicarboxylic acid
CID 24860790
3,6-Bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2,5-dicarboxylic acid
CID 24860792
3,6-Bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2,5-dicarboxylic acid
CID 24860793
3,5-Dithiomorpholin-4-ylpyrazine-2,6-dicarboxylic acid
CID 67369827
3,5-Di(piperazin-1-yl)pyrazine-2,6-dicarboxylic acid
CID 67369836
3,5-Dimorpholin-4-ylpyrazine-2,6-dicarboxylic acid
CID 67371819
3,6-Dithiomorpholin-4-ylpyrazine-2-carboxylic acid
CID 89959888
3,6-Bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid
CID 89959895
3,6-Bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid
CID 89959896
3-(1-Oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid
CID 123600834
3,6-Bis(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide
CID 158230258

Frequently Asked Questions

What is the IUPAC name of 3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid?
The IUPAC name of 3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid (CID 24860791) is 3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid.
What is the SMILES notation for 3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid?
The canonical SMILES for 3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid is O=C(O)c1nc(N2CCSCC2)c(C(=O)O)nc1N1CCSCC1.
What is the InChIKey of 3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid?
The InChIKey is YKHQAAAOCUSOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S2/c19-13(20)9-11(17-1-5-23-6-2-17)15-10(14(21)22)12(16-9)18-3-7-24-8-4-18/h1-8H2,(H,19,20)(H,21,22).
What are the key properties of 3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid?
3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid has a molecular weight of 370.46 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dithiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid is sourced from PubChem (CID 24860791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).