5,5-dioxo-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-1-carboxylic acid

C8H9NO4S — CID 82393878

IUPAC5,5-dioxo-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-1-carboxylic acid
SMILESO=C(O)c1[nH]cc2c1CCS(=O)(=O)C2
InChIInChI=1S/C8H9NO4S/c10-8(11)7-6-1-2-14(12,13)4-5(6)3-9-7/h3,9H,1-2,4H2,(H,10,11)
InChIKeyLGQUAMLBZJUJHL-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.18
Rot. Bonds1

About 5,5-dioxo-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-1-carboxylic acid

5,5-dioxo-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-1-carboxylic acid (PubChem CID 82393878) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 5,5-dioxo-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name5,5-dioxo-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-1-carboxylic acid
PubChem CID82393878
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name5,5-dioxo-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-1-carboxylic acid
SMILESO=C(O)c1[nH]cc2c1CCS(=O)(=O)C2
InChIInChI=1S/C8H9NO4S/c10-8(11)7-6-1-2-14(12,13)4-5(6)3-9-7/h3,9H,1-2,4H2,(H,10,11)
InChIKeyLGQUAMLBZJUJHL-UHFFFAOYSA-N
XLogP0.18
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-1-carboxylic acid?
The IUPAC name of 5,5-dioxo-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-1-carboxylic acid (CID 82393878) is 5,5-dioxo-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-1-carboxylic acid.
What is the SMILES notation for 5,5-dioxo-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-1-carboxylic acid?
The canonical SMILES for 5,5-dioxo-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-1-carboxylic acid is O=C(O)c1[nH]cc2c1CCS(=O)(=O)C2.
What is the InChIKey of 5,5-dioxo-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-1-carboxylic acid?
The InChIKey is LGQUAMLBZJUJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c10-8(11)7-6-1-2-14(12,13)4-5(6)3-9-7/h3,9H,1-2,4H2,(H,10,11).
What are the key properties of 5,5-dioxo-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-1-carboxylic acid?
5,5-dioxo-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-1-carboxylic acid has a molecular weight of 215.23 g/mol, XLogP of 0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-1-carboxylic acid is sourced from PubChem (CID 82393878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).