1-sulfanylpyrrole-2,5-dione

C4H3NO2S — CID 22185901

IUPAC1-sulfanylpyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1S
InChIInChI=1S/C4H3NO2S/c6-3-1-2-4(7)5(3)8/h1-2,8H
InChIKeyXFKSLINPMJIYFX-UHFFFAOYSA-N
MW129.14 g/mol
LogP-0.24
Rot. Bonds

About 1-sulfanylpyrrole-2,5-dione

1-sulfanylpyrrole-2,5-dione (PubChem CID 22185901) has the molecular formula C4H3NO2S and a molecular weight of 129.14 g/mol. Its IUPAC name is 1-sulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-sulfanylpyrrole-2,5-dione
PubChem CID22185901
Molecular FormulaC4H3NO2S
Molecular Weight129.14 g/mol
Exact Mass128.99
IUPAC Name1-sulfanylpyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1S
InChIInChI=1S/C4H3NO2S/c6-3-1-2-4(7)5(3)8/h1-2,8H
InChIKeyXFKSLINPMJIYFX-UHFFFAOYSA-N
XLogP-0.24
TPSA37.38 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 ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-1H-pyrrole-2,5-dione
CID 12409704
1H-Pyrrole-2,5-dione, 1-chloro-
CID 12206259
1-Acetyl-1H-pyrrole-2,5-dione
CID 14041118
Maleimido-thioether
CID 20464955
Monomaleimido-gold
CID 22292516
1-Fluoropyrrole-2,5-dione
CID 57468289
(2,5-Dioxopyrrol-1-yl) thiohypofluorite
CID 153560698
1-[(2,5-Dioxoazolinyl)disulfanyl]azoline-2,5-dione
CID 674717
1-(Trichloromethylsulfanyl)pyrrole-2,5-dione
CID 12671034
Silver pyrrol-1-ide-2,5-dione
CID 12943838
Sodium pyrrol-1-ide-2,5-dione
CID 13703154
Potassium pyrrol-1-ide-2,5-dione
CID 14099679

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylpyrrole-2,5-dione?
The IUPAC name of 1-sulfanylpyrrole-2,5-dione (CID 22185901) is 1-sulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-sulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-sulfanylpyrrole-2,5-dione is O=C1C=CC(=O)N1S.
What is the InChIKey of 1-sulfanylpyrrole-2,5-dione?
The InChIKey is XFKSLINPMJIYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2S/c6-3-1-2-4(7)5(3)8/h1-2,8H.
What are the key properties of 1-sulfanylpyrrole-2,5-dione?
1-sulfanylpyrrole-2,5-dione has a molecular weight of 129.14 g/mol, XLogP of -0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylpyrrole-2,5-dione is sourced from PubChem (CID 22185901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).