3-(3-sulfanylpropyl)pyrrole-2,5-dione

C7H9NO2S — CID 57032674

IUPAC3-(3-sulfanylpropyl)pyrrole-2,5-dione
SMILESO=C1C=C(CCCS)C(=O)N1
InChIInChI=1S/C7H9NO2S/c9-6-4-5(2-1-3-11)7(10)8-6/h4,11H,1-3H2,(H,8,9,10)
InChIKeyXKDMGTMOMTXFDF-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.28
Rot. Bonds3

About 3-(3-sulfanylpropyl)pyrrole-2,5-dione

3-(3-sulfanylpropyl)pyrrole-2,5-dione (PubChem CID 57032674) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 3-(3-sulfanylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-sulfanylpropyl)pyrrole-2,5-dione
PubChem CID57032674
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name3-(3-sulfanylpropyl)pyrrole-2,5-dione
SMILESO=C1C=C(CCCS)C(=O)N1
InChIInChI=1S/C7H9NO2S/c9-6-4-5(2-1-3-11)7(10)8-6/h4,11H,1-3H2,(H,8,9,10)
InChIKeyXKDMGTMOMTXFDF-UHFFFAOYSA-N
XLogP0.28
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.28
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-sulfanylpropyl)pyrrole-2,5-dione (CID 57032674) is 3-(3-sulfanylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-sulfanylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-sulfanylpropyl)pyrrole-2,5-dione is O=C1C=C(CCCS)C(=O)N1.
What is the InChIKey of 3-(3-sulfanylpropyl)pyrrole-2,5-dione?
The InChIKey is XKDMGTMOMTXFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c9-6-4-5(2-1-3-11)7(10)8-6/h4,11H,1-3H2,(H,8,9,10).
What are the key properties of 3-(3-sulfanylpropyl)pyrrole-2,5-dione?
3-(3-sulfanylpropyl)pyrrole-2,5-dione has a molecular weight of 171.22 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 57032674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).