1-(4-propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione

C13H15NO2S — CID 154709872

IUPAC1-(4-propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione
SMILESCC(C)c1ccc(SN2C(=O)CCC2=O)cc1
InChIInChI=1S/C13H15NO2S/c1-9(2)10-3-5-11(6-4-10)17-14-12(15)7-8-13(14)16/h3-6,9H,7-8H2,1-2H3
InChIKeyPRQKBMRQZVQWHJ-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.97
Rot. Bonds3

About 1-(4-propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione

1-(4-propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione (PubChem CID 154709872) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione
PubChem CID154709872
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name1-(4-propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione
SMILESCC(C)c1ccc(SN2C(=O)CCC2=O)cc1
InChIInChI=1S/C13H15NO2S/c1-9(2)10-3-5-11(6-4-10)17-14-12(15)7-8-13(14)16/h3-6,9H,7-8H2,1-2H3
InChIKeyPRQKBMRQZVQWHJ-UHFFFAOYSA-N
XLogP2.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(4-propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione (CID 154709872) is 1-(4-propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione is CC(C)c1ccc(SN2C(=O)CCC2=O)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is PRQKBMRQZVQWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-9(2)10-3-5-11(6-4-10)17-14-12(15)7-8-13(14)16/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-(4-propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione?
1-(4-propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 249.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 154709872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).