1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione

C9H15NO3S — CID 58841262

IUPAC1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCCOCCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C9H15NO3S/c1-3-13-5-4-10-8(11)6-7(14-2)9(10)12/h7H,3-6H2,1-2H3
InChIKeyIITMHANEPVSDBY-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.51
Rot. Bonds5

About 1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione

1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 58841262) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione
PubChem CID58841262
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCCOCCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C9H15NO3S/c1-3-13-5-4-10-8(11)6-7(14-2)9(10)12/h7H,3-6H2,1-2H3
InChIKeyIITMHANEPVSDBY-UHFFFAOYSA-N
XLogP0.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione (CID 58841262) is 1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione is CCOCCN1C(=O)CC(SC)C1=O.
What is the InChIKey of 1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The InChIKey is IITMHANEPVSDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-13-5-4-10-8(11)6-7(14-2)9(10)12/h7H,3-6H2,1-2H3.
What are the key properties of 1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione?
1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 217.29 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 58841262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).