pyrrole-2,5-dione;sulfane

C4H5NO2S — CID 87579772

IUPACpyrrole-2,5-dione;sulfane
SMILESO=C1C=CC(=O)N1.S
InChIInChI=1S/C4H3NO2.H2S/c6-3-1-2-4(7)5-3;/h1-2H,(H,5,6,7);1H2
InChIKeyOYDDGBUEQORYIJ-UHFFFAOYSA-N
MW131.16 g/mol
LogP-0.69
Rot. Bonds

About pyrrole-2,5-dione;sulfane

pyrrole-2,5-dione;sulfane (PubChem CID 87579772) has the molecular formula C4H5NO2S and a molecular weight of 131.16 g/mol. Its IUPAC name is pyrrole-2,5-dione;sulfane.

Molecular Properties

Compound Namepyrrole-2,5-dione;sulfane
PubChem CID87579772
Molecular FormulaC4H5NO2S
Molecular Weight131.16 g/mol
Exact Mass131.00
IUPAC Namepyrrole-2,5-dione;sulfane
SMILESO=C1C=CC(=O)N1.S
InChIInChI=1S/C4H3NO2.H2S/c6-3-1-2-4(7)5-3;/h1-2H,(H,5,6,7);1H2
InChIKeyOYDDGBUEQORYIJ-UHFFFAOYSA-N
XLogP-0.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.16
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrole-2,5-dione;sulfane?
The IUPAC name of pyrrole-2,5-dione;sulfane (CID 87579772) is pyrrole-2,5-dione;sulfane.
What is the SMILES notation for pyrrole-2,5-dione;sulfane?
The canonical SMILES for pyrrole-2,5-dione;sulfane is O=C1C=CC(=O)N1.S.
What is the InChIKey of pyrrole-2,5-dione;sulfane?
The InChIKey is OYDDGBUEQORYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.H2S/c6-3-1-2-4(7)5-3;/h1-2H,(H,5,6,7);1H2.
What are the key properties of pyrrole-2,5-dione;sulfane?
pyrrole-2,5-dione;sulfane has a molecular weight of 131.16 g/mol, XLogP of -0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrole-2,5-dione;sulfane is sourced from PubChem (CID 87579772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).