1-(2-ethoxyethyl)-3-sulfanylpyrrolidin-2-one

C8H15NO2S — CID 23652098

IUPAC1-(2-ethoxyethyl)-3-sulfanylpyrrolidin-2-one
SMILESCCOCCN1CCC(S)C1=O
InChIInChI=1S/C8H15NO2S/c1-2-11-6-5-9-4-3-7(12)8(9)10/h7,12H,2-6H2,1H3
InChIKeyLBUOBMCHFFAJPJ-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.55
Rot. Bonds4

About 1-(2-ethoxyethyl)-3-sulfanylpyrrolidin-2-one

1-(2-ethoxyethyl)-3-sulfanylpyrrolidin-2-one (PubChem CID 23652098) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-sulfanylpyrrolidin-2-one
PubChem CID23652098
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name1-(2-ethoxyethyl)-3-sulfanylpyrrolidin-2-one
SMILESCCOCCN1CCC(S)C1=O
InChIInChI=1S/C8H15NO2S/c1-2-11-6-5-9-4-3-7(12)8(9)10/h7,12H,2-6H2,1H3
InChIKeyLBUOBMCHFFAJPJ-UHFFFAOYSA-N
XLogP0.55
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(2-ethoxyethyl)-3-sulfanylpyrrolidin-2-one (CID 23652098) is 1-(2-ethoxyethyl)-3-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(2-ethoxyethyl)-3-sulfanylpyrrolidin-2-one is CCOCCN1CCC(S)C1=O.
What is the InChIKey of 1-(2-ethoxyethyl)-3-sulfanylpyrrolidin-2-one?
The InChIKey is LBUOBMCHFFAJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-2-11-6-5-9-4-3-7(12)8(9)10/h7,12H,2-6H2,1H3.
What are the key properties of 1-(2-ethoxyethyl)-3-sulfanylpyrrolidin-2-one?
1-(2-ethoxyethyl)-3-sulfanylpyrrolidin-2-one has a molecular weight of 189.28 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 23652098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).