1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one

C13H17NO3S2 — CID 3078172

IUPAC1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one
SMILESCC(C)SC1CCC(=O)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO3S2/c1-10(2)18-13-9-8-12(15)14(13)19(16,17)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
InChIKeyGFRNBOPKZMLATI-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.47
Rot. Bonds4

About 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one

1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one (PubChem CID 3078172) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one
PubChem CID3078172
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one
SMILESCC(C)SC1CCC(=O)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO3S2/c1-10(2)18-13-9-8-12(15)14(13)19(16,17)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
InChIKeyGFRNBOPKZMLATI-UHFFFAOYSA-N
XLogP2.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one?
The IUPAC name of 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one (CID 3078172) is 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one is CC(C)SC1CCC(=O)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one?
The InChIKey is GFRNBOPKZMLATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-10(2)18-13-9-8-12(15)14(13)19(16,17)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one?
1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one has a molecular weight of 299.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 3078172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).