1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one

C12H15NO3S2 — CID 3078171

IUPAC1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one
SMILESCCSC1CCC(=O)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO3S2/c1-2-17-12-9-8-11(14)13(12)18(15,16)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3
InChIKeyWVGGNULLTIRBIL-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.08
Rot. Bonds4

About 1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one

1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one (PubChem CID 3078171) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one
PubChem CID3078171
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Name1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one
SMILESCCSC1CCC(=O)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO3S2/c1-2-17-12-9-8-11(14)13(12)18(15,16)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3
InChIKeyWVGGNULLTIRBIL-UHFFFAOYSA-N
XLogP2.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one?
The IUPAC name of 1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one (CID 3078171) is 1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one is CCSC1CCC(=O)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one?
The InChIKey is WVGGNULLTIRBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-2-17-12-9-8-11(14)13(12)18(15,16)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one?
1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one has a molecular weight of 285.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 3078171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).