1-(2-ethylpyrrolidin-2-yl)-3-propylsulfonylpropan-1-one

C12H23NO3S — CID 106736874

IUPAC1-(2-ethylpyrrolidin-2-yl)-3-propylsulfonylpropan-1-one
SMILESCCCS(=O)(=O)CCC(=O)C1(CC)CCCN1
InChIInChI=1S/C12H23NO3S/c1-3-9-17(15,16)10-6-11(14)12(4-2)7-5-8-13-12/h13H,3-10H2,1-2H3
InChIKeyRPHGJBAXOFFWAS-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.30
Rot. Bonds7

About 1-(2-ethylpyrrolidin-2-yl)-3-propylsulfonylpropan-1-one

1-(2-ethylpyrrolidin-2-yl)-3-propylsulfonylpropan-1-one (PubChem CID 106736874) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-(2-ethylpyrrolidin-2-yl)-3-propylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(2-ethylpyrrolidin-2-yl)-3-propylsulfonylpropan-1-one
PubChem CID106736874
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-(2-ethylpyrrolidin-2-yl)-3-propylsulfonylpropan-1-one
SMILESCCCS(=O)(=O)CCC(=O)C1(CC)CCCN1
InChIInChI=1S/C12H23NO3S/c1-3-9-17(15,16)10-6-11(14)12(4-2)7-5-8-13-12/h13H,3-10H2,1-2H3
InChIKeyRPHGJBAXOFFWAS-UHFFFAOYSA-N
XLogP1.30
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpyrrolidin-2-yl)-3-propylsulfonylpropan-1-one?
The IUPAC name of 1-(2-ethylpyrrolidin-2-yl)-3-propylsulfonylpropan-1-one (CID 106736874) is 1-(2-ethylpyrrolidin-2-yl)-3-propylsulfonylpropan-1-one.
What is the SMILES notation for 1-(2-ethylpyrrolidin-2-yl)-3-propylsulfonylpropan-1-one?
The canonical SMILES for 1-(2-ethylpyrrolidin-2-yl)-3-propylsulfonylpropan-1-one is CCCS(=O)(=O)CCC(=O)C1(CC)CCCN1.
What is the InChIKey of 1-(2-ethylpyrrolidin-2-yl)-3-propylsulfonylpropan-1-one?
The InChIKey is RPHGJBAXOFFWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-9-17(15,16)10-6-11(14)12(4-2)7-5-8-13-12/h13H,3-10H2,1-2H3.
What are the key properties of 1-(2-ethylpyrrolidin-2-yl)-3-propylsulfonylpropan-1-one?
1-(2-ethylpyrrolidin-2-yl)-3-propylsulfonylpropan-1-one has a molecular weight of 261.39 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpyrrolidin-2-yl)-3-propylsulfonylpropan-1-one is sourced from PubChem (CID 106736874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).