carbon dioxide;3,6-dithiomorpholin-4-ylpyrazine-2-carboxylic acid

C14H18N4O4S2 — CID 158412479

IUPACcarbon dioxide;3,6-dithiomorpholin-4-ylpyrazine-2-carboxylic acid
SMILESO=C(O)c1nc(N2CCSCC2)cnc1N1CCSCC1.O=C=O
InChIInChI=1S/C13H18N4O2S2.CO2/c18-13(19)11-12(17-3-7-21-8-4-17)14-9-10(15-11)16-1-5-20-6-2-16;2-1-3/h9H,1-8H2,(H,18,19);
InChIKeyGZMDLIICUFOGMV-UHFFFAOYSA-N
MW370.46 g/mol
LogP0.70
Rot. Bonds3

About carbon dioxide;3,6-dithiomorpholin-4-ylpyrazine-2-carboxylic acid

carbon dioxide;3,6-dithiomorpholin-4-ylpyrazine-2-carboxylic acid (PubChem CID 158412479) has the molecular formula C14H18N4O4S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is carbon dioxide;3,6-dithiomorpholin-4-ylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Namecarbon dioxide;3,6-dithiomorpholin-4-ylpyrazine-2-carboxylic acid
PubChem CID158412479
Molecular FormulaC14H18N4O4S2
Molecular Weight370.46 g/mol
Exact Mass370.08
IUPAC Namecarbon dioxide;3,6-dithiomorpholin-4-ylpyrazine-2-carboxylic acid
SMILESO=C(O)c1nc(N2CCSCC2)cnc1N1CCSCC1.O=C=O
InChIInChI=1S/C13H18N4O2S2.CO2/c18-13(19)11-12(17-3-7-21-8-4-17)14-9-10(15-11)16-1-5-20-6-2-16;2-1-3/h9H,1-8H2,(H,18,19);
InChIKeyGZMDLIICUFOGMV-UHFFFAOYSA-N
XLogP0.70
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3,6-dithiomorpholin-4-ylpyrazine-2-carboxylic acid?
The IUPAC name of carbon dioxide;3,6-dithiomorpholin-4-ylpyrazine-2-carboxylic acid (CID 158412479) is carbon dioxide;3,6-dithiomorpholin-4-ylpyrazine-2-carboxylic acid.
What is the SMILES notation for carbon dioxide;3,6-dithiomorpholin-4-ylpyrazine-2-carboxylic acid?
The canonical SMILES for carbon dioxide;3,6-dithiomorpholin-4-ylpyrazine-2-carboxylic acid is O=C(O)c1nc(N2CCSCC2)cnc1N1CCSCC1.O=C=O.
What is the InChIKey of carbon dioxide;3,6-dithiomorpholin-4-ylpyrazine-2-carboxylic acid?
The InChIKey is GZMDLIICUFOGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2.CO2/c18-13(19)11-12(17-3-7-21-8-4-17)14-9-10(15-11)16-1-5-20-6-2-16;2-1-3/h9H,1-8H2,(H,18,19);.
What are the key properties of carbon dioxide;3,6-dithiomorpholin-4-ylpyrazine-2-carboxylic acid?
carbon dioxide;3,6-dithiomorpholin-4-ylpyrazine-2-carboxylic acid has a molecular weight of 370.46 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;3,6-dithiomorpholin-4-ylpyrazine-2-carboxylic acid is sourced from PubChem (CID 158412479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).