3-ethylsulfanyl-4-propylpyrrolidine-2,5-dione

C9H15NO2S — CID 58947001

IUPAC3-ethylsulfanyl-4-propylpyrrolidine-2,5-dione
SMILESCCCC1C(=O)NC(=O)C1SCC
InChIInChI=1S/C9H15NO2S/c1-3-5-6-7(13-4-2)9(12)10-8(6)11/h6-7H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyWBOBOLQJSLMTFB-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.18
Rot. Bonds4

About 3-ethylsulfanyl-4-propylpyrrolidine-2,5-dione

3-ethylsulfanyl-4-propylpyrrolidine-2,5-dione (PubChem CID 58947001) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-propylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-ethylsulfanyl-4-propylpyrrolidine-2,5-dione
PubChem CID58947001
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name3-ethylsulfanyl-4-propylpyrrolidine-2,5-dione
SMILESCCCC1C(=O)NC(=O)C1SCC
InChIInChI=1S/C9H15NO2S/c1-3-5-6-7(13-4-2)9(12)10-8(6)11/h6-7H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyWBOBOLQJSLMTFB-UHFFFAOYSA-N
XLogP1.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
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-ethylsulfanyl-4-propylpyrrolidine-2,5-dione?
The IUPAC name of 3-ethylsulfanyl-4-propylpyrrolidine-2,5-dione (CID 58947001) is 3-ethylsulfanyl-4-propylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-ethylsulfanyl-4-propylpyrrolidine-2,5-dione?
The canonical SMILES for 3-ethylsulfanyl-4-propylpyrrolidine-2,5-dione is CCCC1C(=O)NC(=O)C1SCC.
What is the InChIKey of 3-ethylsulfanyl-4-propylpyrrolidine-2,5-dione?
The InChIKey is WBOBOLQJSLMTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-3-5-6-7(13-4-2)9(12)10-8(6)11/h6-7H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 3-ethylsulfanyl-4-propylpyrrolidine-2,5-dione?
3-ethylsulfanyl-4-propylpyrrolidine-2,5-dione has a molecular weight of 201.29 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4-propylpyrrolidine-2,5-dione is sourced from PubChem (CID 58947001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).