3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrrolidine-2,5-dione

C17H14ClNO2S — CID 2732347

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(SCc2ccc(Cl)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C17H14ClNO2S/c18-13-8-6-12(7-9-13)11-22-15-10-16(20)19(17(15)21)14-4-2-1-3-5-14/h1-9,15H,10-11H2
InChIKeyCWIUWNSEMRYOEK-UHFFFAOYSA-N
MW331.82 g/mol
LogP3.91
Rot. Bonds4

About 3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrrolidine-2,5-dione

3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 2732347) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrrolidine-2,5-dione
PubChem CID2732347
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(SCc2ccc(Cl)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C17H14ClNO2S/c18-13-8-6-12(7-9-13)11-22-15-10-16(20)19(17(15)21)14-4-2-1-3-5-14/h1-9,15H,10-11H2
InChIKeyCWIUWNSEMRYOEK-UHFFFAOYSA-N
XLogP3.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrrolidine-2,5-dione (CID 2732347) is 3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrrolidine-2,5-dione is O=C1CC(SCc2ccc(Cl)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is CWIUWNSEMRYOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c18-13-8-6-12(7-9-13)11-22-15-10-16(20)19(17(15)21)14-4-2-1-3-5-14/h1-9,15H,10-11H2.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrrolidine-2,5-dione?
3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 331.82 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 2732347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).