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

C18H16ClNO3S — CID 2732348

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(SCc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C18H16ClNO3S/c1-23-15-8-6-14(7-9-15)20-17(21)10-16(18(20)22)24-11-12-2-4-13(19)5-3-12/h2-9,16H,10-11H2,1H3
InChIKeyQMEVFVVHGXUMHU-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.91
Rot. Bonds5

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

3-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2732348) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2732348
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(SCc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C18H16ClNO3S/c1-23-15-8-6-14(7-9-15)20-17(21)10-16(18(20)22)24-11-12-2-4-13(19)5-3-12/h2-9,16H,10-11H2,1H3
InChIKeyQMEVFVVHGXUMHU-UHFFFAOYSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.91
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-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 2732348) is 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(SCc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is QMEVFVVHGXUMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-23-15-8-6-14(7-9-15)20-17(21)10-16(18(20)22)24-11-12-2-4-13(19)5-3-12/h2-9,16H,10-11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
3-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 361.85 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2732348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).