4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrole-5-carboxylic acid

C6H5NO4S2 — CID 88811604

IUPAC4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1C(=O)C2SCSC2C1=O
InChIInChI=1S/C6H5NO4S2/c8-4-2-3(13-1-12-2)5(9)7(4)6(10)11/h2-3H,1H2,(H,10,11)
InChIKeyVJNWQYOQFJFNJD-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.21
Rot. Bonds

About 4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrole-5-carboxylic acid

4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrole-5-carboxylic acid (PubChem CID 88811604) has the molecular formula C6H5NO4S2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrole-5-carboxylic acid
PubChem CID88811604
Molecular FormulaC6H5NO4S2
Molecular Weight219.24 g/mol
Exact Mass218.97
IUPAC Name4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1C(=O)C2SCSC2C1=O
InChIInChI=1S/C6H5NO4S2/c8-4-2-3(13-1-12-2)5(9)7(4)6(10)11/h2-3H,1H2,(H,10,11)
InChIKeyVJNWQYOQFJFNJD-UHFFFAOYSA-N
XLogP0.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrole-5-carboxylic acid?
The IUPAC name of 4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrole-5-carboxylic acid (CID 88811604) is 4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrole-5-carboxylic acid is O=C(O)N1C(=O)C2SCSC2C1=O.
What is the InChIKey of 4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrole-5-carboxylic acid?
The InChIKey is VJNWQYOQFJFNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4S2/c8-4-2-3(13-1-12-2)5(9)7(4)6(10)11/h2-3H,1H2,(H,10,11).
What are the key properties of 4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrole-5-carboxylic acid?
4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrole-5-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 88811604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).