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

C9H15NO3S — CID 58340894

IUPAC1-(1-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCCOC(C)N1C(=O)CC(SC)C1=O
InChIInChI=1S/C9H15NO3S/c1-4-13-6(2)10-8(11)5-7(14-3)9(10)12/h6-7H,4-5H2,1-3H3
InChIKeyMTLNHOQWNAEIOC-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.86
Rot. Bonds4

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

1-(1-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 58340894) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 1-(1-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(1-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione
PubChem CID58340894
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name1-(1-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCCOC(C)N1C(=O)CC(SC)C1=O
InChIInChI=1S/C9H15NO3S/c1-4-13-6(2)10-8(11)5-7(14-3)9(10)12/h6-7H,4-5H2,1-3H3
InChIKeyMTLNHOQWNAEIOC-UHFFFAOYSA-N
XLogP0.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.86
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-(1-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(1-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione (CID 58340894) is 1-(1-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(1-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(1-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione is CCOC(C)N1C(=O)CC(SC)C1=O.
What is the InChIKey of 1-(1-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The InChIKey is MTLNHOQWNAEIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-4-13-6(2)10-8(11)5-7(14-3)9(10)12/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(1-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione?
1-(1-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 217.29 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 58340894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).