1-(3-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione

C14H15BrN2O2S — CID 2859252

IUPAC1-(3-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione
SMILESO=C1CC(N2CCSCC2)C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C14H15BrN2O2S/c15-10-2-1-3-11(8-10)17-13(18)9-12(14(17)19)16-4-6-20-7-5-16/h1-3,8,12H,4-7,9H2
InChIKeyXIBMPLRXDCXXOC-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.13
Rot. Bonds2

About 1-(3-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione

1-(3-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione (PubChem CID 2859252) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione
PubChem CID2859252
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name1-(3-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione
SMILESO=C1CC(N2CCSCC2)C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C14H15BrN2O2S/c15-10-2-1-3-11(8-10)17-13(18)9-12(14(17)19)16-4-6-20-7-5-16/h1-3,8,12H,4-7,9H2
InChIKeyXIBMPLRXDCXXOC-UHFFFAOYSA-N
XLogP2.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.13
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 1-(3-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione?
The IUPAC name of 1-(3-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione (CID 2859252) is 1-(3-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione is O=C1CC(N2CCSCC2)C(=O)N1c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione?
The InChIKey is XIBMPLRXDCXXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c15-10-2-1-3-11(8-10)17-13(18)9-12(14(17)19)16-4-6-20-7-5-16/h1-3,8,12H,4-7,9H2.
What are the key properties of 1-(3-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione?
1-(3-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione has a molecular weight of 355.26 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 2859252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).