1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione

C12H12N2O3S — CID 168556665

IUPAC1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(S)cc2)C(=O)N1CCO
InChIInChI=1S/C12H12N2O3S/c15-6-5-14-11(16)7-10(12(14)17)13-8-1-3-9(18)4-2-8/h1-4,7,13,15,18H,5-6H2
InChIKeyYIKMFMPFVVULIO-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.63
Rot. Bonds4

About 1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione (PubChem CID 168556665) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
PubChem CID168556665
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(S)cc2)C(=O)N1CCO
InChIInChI=1S/C12H12N2O3S/c15-6-5-14-11(16)7-10(12(14)17)13-8-1-3-9(18)4-2-8/h1-4,7,13,15,18H,5-6H2
InChIKeyYIKMFMPFVVULIO-UHFFFAOYSA-N
XLogP0.63
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione (CID 168556665) is 1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione is O=C1C=C(Nc2ccc(S)cc2)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione?
The InChIKey is YIKMFMPFVVULIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-6-5-14-11(16)7-10(12(14)17)13-8-1-3-9(18)4-2-8/h1-4,7,13,15,18H,5-6H2.
What are the key properties of 1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione has a molecular weight of 264.31 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 168556665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).