1-sulfidopyrrol-1-ium-2,5-dione

C4H3NO2S — CID 66764535

IUPAC1-sulfidopyrrol-1-ium-2,5-dione
SMILESO=C1C=CC(=O)[NH+]1[S-]
InChIInChI=1S/C4H3NO2S/c6-3-1-2-4(7)5(3)8/h1-2,5H
InChIKeyVFQHBKBHDJRFIN-UHFFFAOYSA-N
MW129.14 g/mol
LogP-2.04
Rot. Bonds

About 1-sulfidopyrrol-1-ium-2,5-dione

1-sulfidopyrrol-1-ium-2,5-dione (PubChem CID 66764535) has the molecular formula C4H3NO2S and a molecular weight of 129.14 g/mol. Its IUPAC name is 1-sulfidopyrrol-1-ium-2,5-dione.

Molecular Properties

Compound Name1-sulfidopyrrol-1-ium-2,5-dione
PubChem CID66764535
Molecular FormulaC4H3NO2S
Molecular Weight129.14 g/mol
Exact Mass128.99
IUPAC Name1-sulfidopyrrol-1-ium-2,5-dione
SMILESO=C1C=CC(=O)[NH+]1[S-]
InChIInChI=1S/C4H3NO2S/c6-3-1-2-4(7)5(3)8/h1-2,5H
InChIKeyVFQHBKBHDJRFIN-UHFFFAOYSA-N
XLogP-2.04
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.14
LogP ≤ 5-2.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 1-sulfidopyrrol-1-ium-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-sulfidopyrrol-1-ium-2,5-dione?
The IUPAC name of 1-sulfidopyrrol-1-ium-2,5-dione (CID 66764535) is 1-sulfidopyrrol-1-ium-2,5-dione.
What is the SMILES notation for 1-sulfidopyrrol-1-ium-2,5-dione?
The canonical SMILES for 1-sulfidopyrrol-1-ium-2,5-dione is O=C1C=CC(=O)[NH+]1[S-].
What is the InChIKey of 1-sulfidopyrrol-1-ium-2,5-dione?
The InChIKey is VFQHBKBHDJRFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2S/c6-3-1-2-4(7)5(3)8/h1-2,5H.
What are the key properties of 1-sulfidopyrrol-1-ium-2,5-dione?
1-sulfidopyrrol-1-ium-2,5-dione has a molecular weight of 129.14 g/mol, XLogP of -2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfidopyrrol-1-ium-2,5-dione is sourced from PubChem (CID 66764535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).