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

C17H15NO2S — CID 86231924

IUPAC1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H15NO2S/c19-16-11-15(21-14-9-5-2-6-10-14)17(20)18(16)12-13-7-3-1-4-8-13/h1-10,15H,11-12H2
InChIKeyPSJSUHDHWGJPTC-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.11
Rot. Bonds4

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

1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione (PubChem CID 86231924) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione
PubChem CID86231924
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H15NO2S/c19-16-11-15(21-14-9-5-2-6-10-14)17(20)18(16)12-13-7-3-1-4-8-13/h1-10,15H,11-12H2
InChIKeyPSJSUHDHWGJPTC-UHFFFAOYSA-N
XLogP3.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.11
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-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694
(3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 6922426
2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 3449476
2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 6923602
(3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione
CID 98150978
3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 12043880
[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 7456285
(3S)-1-benzyl-3-[4-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51620013
(3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione
CID 25345840
5-benzyl-1,2,3,3a,7,7a-hexahydropyrrolo[3,4-c]pyridine-4,6-dione
CID 19691399
3-(4-chlorophenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 138975835
(3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6923630

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione (CID 86231924) is 1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione is O=C1CC(Sc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione?
The InChIKey is PSJSUHDHWGJPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c19-16-11-15(21-14-9-5-2-6-10-14)17(20)18(16)12-13-7-3-1-4-8-13/h1-10,15H,11-12H2.
What are the key properties of 1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione?
1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione has a molecular weight of 297.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 86231924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).