1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione

C12H11NO2S — CID 45118559

IUPAC1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(=S)C2=O)c(C)c1
InChIInChI=1S/C12H11NO2S/c1-7-3-4-9(8(2)5-7)13-11(14)6-10(16)12(13)15/h3-5H,6H2,1-2H3
InChIKeyPDWFELZZNHZFIQ-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.94
Rot. Bonds1

About 1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione

1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione (PubChem CID 45118559) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione
PubChem CID45118559
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(=S)C2=O)c(C)c1
InChIInChI=1S/C12H11NO2S/c1-7-3-4-9(8(2)5-7)13-11(14)6-10(16)12(13)15/h3-5H,6H2,1-2H3
InChIKeyPDWFELZZNHZFIQ-UHFFFAOYSA-N
XLogP1.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-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-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione (CID 45118559) is 1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC(=S)C2=O)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione?
The InChIKey is PDWFELZZNHZFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-7-3-4-9(8(2)5-7)13-11(14)6-10(16)12(13)15/h3-5H,6H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione?
1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione has a molecular weight of 233.29 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 45118559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).