3-methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione

C12H11NO2S — CID 2731224

IUPAC3-methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione
SMILESCSc1cccc(N2C(=O)C=C(C)C2=O)c1
InChIInChI=1S/C12H11NO2S/c1-8-6-11(14)13(12(8)15)9-4-3-5-10(7-9)16-2/h3-7H,1-2H3
InChIKeyCOLZKAYFBHDFFH-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.23
Rot. Bonds2

About 3-methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione

3-methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione (PubChem CID 2731224) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione
PubChem CID2731224
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name3-methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione
SMILESCSc1cccc(N2C(=O)C=C(C)C2=O)c1
InChIInChI=1S/C12H11NO2S/c1-8-6-11(14)13(12(8)15)9-4-3-5-10(7-9)16-2/h3-7H,1-2H3
InChIKeyCOLZKAYFBHDFFH-UHFFFAOYSA-N
XLogP2.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione (CID 2731224) is 3-methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione is CSc1cccc(N2C(=O)C=C(C)C2=O)c1.
What is the InChIKey of 3-methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione?
The InChIKey is COLZKAYFBHDFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-8-6-11(14)13(12(8)15)9-4-3-5-10(7-9)16-2/h3-7H,1-2H3.
What are the key properties of 3-methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione?
3-methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione has a molecular weight of 233.29 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 2731224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).