1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione

C13H15NO2S — CID 132966694

IUPAC1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
SMILESCCSC1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C13H15NO2S/c1-2-17-11-8-12(15)14(13(11)16)9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyXKHAUHKKJAVICB-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.07
Rot. Bonds4

About 1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione

1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione (PubChem CID 132966694) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
PubChem CID132966694
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
SMILESCCSC1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C13H15NO2S/c1-2-17-11-8-12(15)14(13(11)16)9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyXKHAUHKKJAVICB-UHFFFAOYSA-N
XLogP2.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione
CID 86231924
3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 12043880
tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate
CID 157241355
[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 7456285
(3R)-1-benzyl-3-(dipropylamino)pyrrolidine-2,5-dione
CID 945717
2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 3449476
2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 6923602
(3S)-1-benzyl-3-[4-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51620013
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
1-benzyl-3-pentoxypyrrolidine-2,5-dione
CID 67816194
(3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione
CID 25345840
(3S)-1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 785093

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione (CID 132966694) is 1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione is CCSC1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione?
The InChIKey is XKHAUHKKJAVICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-17-11-8-12(15)14(13(11)16)9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3.
What are the key properties of 1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione?
1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione has a molecular weight of 249.33 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 132966694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).