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

C14H18N4O4S2 — CID 67369827

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

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

3,5-dithiomorpholin-4-ylpyrazine-2,6-dicarboxylic acid (PubChem CID 67369827) has the molecular formula C14H18N4O4S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3,5-dithiomorpholin-4-ylpyrazine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name3,5-dithiomorpholin-4-ylpyrazine-2,6-dicarboxylic acid
PubChem CID67369827
Molecular FormulaC14H18N4O4S2
Molecular Weight370.46 g/mol
Exact Mass370.08
IUPAC Name3,5-dithiomorpholin-4-ylpyrazine-2,6-dicarboxylic acid
SMILESO=C(O)c1nc(C(=O)O)c(N2CCSCC2)nc1N1CCSCC1
InChIInChI=1S/C14H18N4O4S2/c19-13(20)9-11(17-1-5-23-6-2-17)16-12(10(15-9)14(21)22)18-3-7-24-8-4-18/h1-8H2,(H,19,20)(H,21,22)
InChIKeyYBHMRFMYYBNHNN-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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Frequently Asked Questions

What is the IUPAC name of 3,5-dithiomorpholin-4-ylpyrazine-2,6-dicarboxylic acid?
The IUPAC name of 3,5-dithiomorpholin-4-ylpyrazine-2,6-dicarboxylic acid (CID 67369827) is 3,5-dithiomorpholin-4-ylpyrazine-2,6-dicarboxylic acid.
What is the SMILES notation for 3,5-dithiomorpholin-4-ylpyrazine-2,6-dicarboxylic acid?
The canonical SMILES for 3,5-dithiomorpholin-4-ylpyrazine-2,6-dicarboxylic acid is O=C(O)c1nc(C(=O)O)c(N2CCSCC2)nc1N1CCSCC1.
What is the InChIKey of 3,5-dithiomorpholin-4-ylpyrazine-2,6-dicarboxylic acid?
The InChIKey is YBHMRFMYYBNHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S2/c19-13(20)9-11(17-1-5-23-6-2-17)16-12(10(15-9)14(21)22)18-3-7-24-8-4-18/h1-8H2,(H,19,20)(H,21,22).
What are the key properties of 3,5-dithiomorpholin-4-ylpyrazine-2,6-dicarboxylic acid?
3,5-dithiomorpholin-4-ylpyrazine-2,6-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 3,5-dithiomorpholin-4-ylpyrazine-2,6-dicarboxylic acid is sourced from PubChem (CID 67369827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).