3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione

C24H21NO3S — CID 12043880

IUPAC3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione
SMILESO=C1CC(SCc2ccccc2)C(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H21NO3S/c26-23-15-22(29-17-19-7-3-1-4-8-19)24(27)25(23)16-18-11-13-21(14-12-18)28-20-9-5-2-6-10-20/h1-14,22H,15-17H2
InChIKeyAKRGCDBLQMQOAC-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.04
Rot. Bonds7

About 3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione

3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione (PubChem CID 12043880) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione
PubChem CID12043880
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione
SMILESO=C1CC(SCc2ccccc2)C(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H21NO3S/c26-23-15-22(29-17-19-7-3-1-4-8-19)24(27)25(23)16-18-11-13-21(14-12-18)28-20-9-5-2-6-10-20/h1-14,22H,15-17H2
InChIKeyAKRGCDBLQMQOAC-UHFFFAOYSA-N
XLogP5.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione (CID 12043880) is 3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione is O=C1CC(SCc2ccccc2)C(=O)N1Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione?
The InChIKey is AKRGCDBLQMQOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c26-23-15-22(29-17-19-7-3-1-4-8-19)24(27)25(23)16-18-11-13-21(14-12-18)28-20-9-5-2-6-10-20/h1-14,22H,15-17H2.
What are the key properties of 3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione?
3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione has a molecular weight of 403.50 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 12043880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).