1-ethyl-3-phenylsulfanylpyrrole-2,5-dione

C12H11NO2S — CID 14762069

IUPAC1-ethyl-3-phenylsulfanylpyrrole-2,5-dione
SMILESCCN1C(=O)C=C(Sc2ccccc2)C1=O
InChIInChI=1S/C12H11NO2S/c1-2-13-11(14)8-10(12(13)15)16-9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyNNXVDNLRIOEXGV-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.05
Rot. Bonds3

About 1-ethyl-3-phenylsulfanylpyrrole-2,5-dione

1-ethyl-3-phenylsulfanylpyrrole-2,5-dione (PubChem CID 14762069) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 1-ethyl-3-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-ethyl-3-phenylsulfanylpyrrole-2,5-dione
PubChem CID14762069
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name1-ethyl-3-phenylsulfanylpyrrole-2,5-dione
SMILESCCN1C(=O)C=C(Sc2ccccc2)C1=O
InChIInChI=1S/C12H11NO2S/c1-2-13-11(14)8-10(12(13)15)16-9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyNNXVDNLRIOEXGV-UHFFFAOYSA-N
XLogP2.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-phenylsulfanylpyrrole-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 1-ethyl-3-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-ethyl-3-phenylsulfanylpyrrole-2,5-dione (CID 14762069) is 1-ethyl-3-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-ethyl-3-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-ethyl-3-phenylsulfanylpyrrole-2,5-dione is CCN1C(=O)C=C(Sc2ccccc2)C1=O.
What is the InChIKey of 1-ethyl-3-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is NNXVDNLRIOEXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-2-13-11(14)8-10(12(13)15)16-9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of 1-ethyl-3-phenylsulfanylpyrrole-2,5-dione?
1-ethyl-3-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 233.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 14762069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).