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

C16H20N2O2S — CID 2732617

IUPAC1-(2,4-dimethylphenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(N3CCSCC3)C2=O)c(C)c1
InChIInChI=1S/C16H20N2O2S/c1-11-3-4-13(12(2)9-11)18-15(19)10-14(16(18)20)17-5-7-21-8-6-17/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeyHBCVIEARGWEOGI-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.98
Rot. Bonds2

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

1-(2,4-dimethylphenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione (PubChem CID 2732617) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione
PubChem CID2732617
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name1-(2,4-dimethylphenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(N3CCSCC3)C2=O)c(C)c1
InChIInChI=1S/C16H20N2O2S/c1-11-3-4-13(12(2)9-11)18-15(19)10-14(16(18)20)17-5-7-21-8-6-17/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeyHBCVIEARGWEOGI-UHFFFAOYSA-N
XLogP1.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.98
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-(2,4-dimethylphenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione (CID 2732617) is 1-(2,4-dimethylphenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC(N3CCSCC3)C2=O)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione?
The InChIKey is HBCVIEARGWEOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11-3-4-13(12(2)9-11)18-15(19)10-14(16(18)20)17-5-7-21-8-6-17/h3-4,9,14H,5-8,10H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione?
1-(2,4-dimethylphenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione has a molecular weight of 304.42 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 2732617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).