2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone

C16H23NO3S2 — CID 146089422

IUPAC2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone
SMILESCCS(=O)(=O)c1cccc(CC(=O)N2CCCC2CSC)c1
InChIInChI=1S/C16H23NO3S2/c1-3-22(19,20)15-8-4-6-13(10-15)11-16(18)17-9-5-7-14(17)12-21-2/h4,6,8,10,14H,3,5,7,9,11-12H2,1-2H3
InChIKeyZKKXLEFLWRARMY-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.38
Rot. Bonds6

About 2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone

2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 146089422) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID146089422
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC Name2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone
SMILESCCS(=O)(=O)c1cccc(CC(=O)N2CCCC2CSC)c1
InChIInChI=1S/C16H23NO3S2/c1-3-22(19,20)15-8-4-6-13(10-15)11-16(18)17-9-5-7-14(17)12-21-2/h4,6,8,10,14H,3,5,7,9,11-12H2,1-2H3
InChIKeyZKKXLEFLWRARMY-UHFFFAOYSA-N
XLogP2.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62498208
2-(3-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030258
1-(2-ethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399838
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81485186
1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 119105799
2-(3-aminophenyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 62498346
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650673
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 80678156
2-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484743
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 43421553
3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 166227116
2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]acetic acid
CID 62505452

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone (CID 146089422) is 2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone is CCS(=O)(=O)c1cccc(CC(=O)N2CCCC2CSC)c1.
What is the InChIKey of 2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZKKXLEFLWRARMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-3-22(19,20)15-8-4-6-13(10-15)11-16(18)17-9-5-7-14(17)12-21-2/h4,6,8,10,14H,3,5,7,9,11-12H2,1-2H3.
What are the key properties of 2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone?
2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 341.50 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 146089422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).