3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione

C13H14N2O2S — CID 54866863

IUPAC3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione
SMILESC=CCSc1ccccc1NC1CC(=O)NC1=O
InChIInChI=1S/C13H14N2O2S/c1-2-7-18-11-6-4-3-5-9(11)14-10-8-12(16)15-13(10)17/h2-6,10,14H,1,7-8H2,(H,15,16,17)
InChIKeyQAQZDRMEJBUSSC-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.79
Rot. Bonds5

About 3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione

3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione (PubChem CID 54866863) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione
PubChem CID54866863
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione
SMILESC=CCSc1ccccc1NC1CC(=O)NC1=O
InChIInChI=1S/C13H14N2O2S/c1-2-7-18-11-6-4-3-5-9(11)14-10-8-12(16)15-13(10)17/h2-6,10,14H,1,7-8H2,(H,15,16,17)
InChIKeyQAQZDRMEJBUSSC-UHFFFAOYSA-N
XLogP1.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-prop-2-enylsulfanylanilino)pyrrolidine-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 3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione?
The IUPAC name of 3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione (CID 54866863) is 3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione is C=CCSc1ccccc1NC1CC(=O)NC1=O.
What is the InChIKey of 3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione?
The InChIKey is QAQZDRMEJBUSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-7-18-11-6-4-3-5-9(11)14-10-8-12(16)15-13(10)17/h2-6,10,14H,1,7-8H2,(H,15,16,17).
What are the key properties of 3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione?
3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione has a molecular weight of 262.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione is sourced from PubChem (CID 54866863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).