3-[2-(2-prop-2-enylphenyl)ethylsulfonyl]pyrrolidin-2-one

C15H19NO3S — CID 57078559

IUPAC3-[2-(2-prop-2-enylphenyl)ethylsulfonyl]pyrrolidin-2-one
SMILESC=CCc1ccccc1CCS(=O)(=O)C1CCNC1=O
InChIInChI=1S/C15H19NO3S/c1-2-5-12-6-3-4-7-13(12)9-11-20(18,19)14-8-10-16-15(14)17/h2-4,6-7,14H,1,5,8-11H2,(H,16,17)
InChIKeyWMEFXYCHNIXGAJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.26
Rot. Bonds6

About 3-[2-(2-prop-2-enylphenyl)ethylsulfonyl]pyrrolidin-2-one

3-[2-(2-prop-2-enylphenyl)ethylsulfonyl]pyrrolidin-2-one (PubChem CID 57078559) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[2-(2-prop-2-enylphenyl)ethylsulfonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-(2-prop-2-enylphenyl)ethylsulfonyl]pyrrolidin-2-one
PubChem CID57078559
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[2-(2-prop-2-enylphenyl)ethylsulfonyl]pyrrolidin-2-one
SMILESC=CCc1ccccc1CCS(=O)(=O)C1CCNC1=O
InChIInChI=1S/C15H19NO3S/c1-2-5-12-6-3-4-7-13(12)9-11-20(18,19)14-8-10-16-15(14)17/h2-4,6-7,14H,1,5,8-11H2,(H,16,17)
InChIKeyWMEFXYCHNIXGAJ-UHFFFAOYSA-N
XLogP1.26
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-prop-2-enylphenyl)ethylsulfonyl]pyrrolidin-2-one?
The IUPAC name of 3-[2-(2-prop-2-enylphenyl)ethylsulfonyl]pyrrolidin-2-one (CID 57078559) is 3-[2-(2-prop-2-enylphenyl)ethylsulfonyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[2-(2-prop-2-enylphenyl)ethylsulfonyl]pyrrolidin-2-one?
The canonical SMILES for 3-[2-(2-prop-2-enylphenyl)ethylsulfonyl]pyrrolidin-2-one is C=CCc1ccccc1CCS(=O)(=O)C1CCNC1=O.
What is the InChIKey of 3-[2-(2-prop-2-enylphenyl)ethylsulfonyl]pyrrolidin-2-one?
The InChIKey is WMEFXYCHNIXGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-2-5-12-6-3-4-7-13(12)9-11-20(18,19)14-8-10-16-15(14)17/h2-4,6-7,14H,1,5,8-11H2,(H,16,17).
What are the key properties of 3-[2-(2-prop-2-enylphenyl)ethylsulfonyl]pyrrolidin-2-one?
3-[2-(2-prop-2-enylphenyl)ethylsulfonyl]pyrrolidin-2-one has a molecular weight of 293.39 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-prop-2-enylphenyl)ethylsulfonyl]pyrrolidin-2-one is sourced from PubChem (CID 57078559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).