1-benzyl-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione

C19H19NO2S — CID 91899493

IUPAC1-benzyl-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione
SMILESO=C1CN(Cc2ccccc2)C(=O)C1SCCc1ccccc1
InChIInChI=1S/C19H19NO2S/c21-17-14-20(13-16-9-5-2-6-10-16)19(22)18(17)23-12-11-15-7-3-1-4-8-15/h1-10,18H,11-14H2
InChIKeyJDECFFOWZONCHE-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.94
Rot. Bonds6

About 1-benzyl-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione

1-benzyl-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione (PubChem CID 91899493) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-benzyl-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione
PubChem CID91899493
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name1-benzyl-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione
SMILESO=C1CN(Cc2ccccc2)C(=O)C1SCCc1ccccc1
InChIInChI=1S/C19H19NO2S/c21-17-14-20(13-16-9-5-2-6-10-16)19(22)18(17)23-12-11-15-7-3-1-4-8-15/h1-10,18H,11-14H2
InChIKeyJDECFFOWZONCHE-UHFFFAOYSA-N
XLogP2.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione?
The IUPAC name of 1-benzyl-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione (CID 91899493) is 1-benzyl-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione?
The canonical SMILES for 1-benzyl-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione is O=C1CN(Cc2ccccc2)C(=O)C1SCCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione?
The InChIKey is JDECFFOWZONCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c21-17-14-20(13-16-9-5-2-6-10-16)19(22)18(17)23-12-11-15-7-3-1-4-8-15/h1-10,18H,11-14H2.
What are the key properties of 1-benzyl-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione?
1-benzyl-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione has a molecular weight of 325.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione is sourced from PubChem (CID 91899493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).