2-(2,5-dimethylphenyl)-1-(2-ethenylsulfonylethyl)pyrrolidine

C16H23NO2S — CID 138051001

IUPAC2-(2,5-dimethylphenyl)-1-(2-ethenylsulfonylethyl)pyrrolidine
SMILESC=CS(=O)(=O)CCN1CCCC1c1cc(C)ccc1C
InChIInChI=1S/C16H23NO2S/c1-4-20(18,19)11-10-17-9-5-6-16(17)15-12-13(2)7-8-14(15)3/h4,7-8,12,16H,1,5-6,9-11H2,2-3H3
InChIKeyLRGHROANYMOKFU-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.00
Rot. Bonds5

About 2-(2,5-dimethylphenyl)-1-(2-ethenylsulfonylethyl)pyrrolidine

2-(2,5-dimethylphenyl)-1-(2-ethenylsulfonylethyl)pyrrolidine (PubChem CID 138051001) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1-(2-ethenylsulfonylethyl)pyrrolidine.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-1-(2-ethenylsulfonylethyl)pyrrolidine
PubChem CID138051001
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2-(2,5-dimethylphenyl)-1-(2-ethenylsulfonylethyl)pyrrolidine
SMILESC=CS(=O)(=O)CCN1CCCC1c1cc(C)ccc1C
InChIInChI=1S/C16H23NO2S/c1-4-20(18,19)11-10-17-9-5-6-16(17)15-12-13(2)7-8-14(15)3/h4,7-8,12,16H,1,5-6,9-11H2,2-3H3
InChIKeyLRGHROANYMOKFU-UHFFFAOYSA-N
XLogP3.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dimethylphenyl)-1-methylpyrrolidine;ethane
CID 90801610
2-(3-chlorophenyl)-1-(2-ethenylsulfonylethyl)piperidine
CID 138014984
1-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 83625368
(2S)-1-(2-methylsulfonylethyl)-2-(5-methylthiophen-2-yl)pyrrolidine
CID 95628123
5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid
CID 166288514
5-(2,5-dimethylphenyl)-1-prop-2-enyl-4,5-dihydroimidazol-2-amine
CID 79497684
2-(2,5-dimethylphenyl)piperidine-1-carbothioamide
CID 141244951
[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone
CID 138058613
4-[(2S)-1-[(2,5-dimethylphenyl)methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 92732091
[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 71917445
6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 97069865
1-(2,5-dimethylphenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 50747098

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1-(2-ethenylsulfonylethyl)pyrrolidine?
The IUPAC name of 2-(2,5-dimethylphenyl)-1-(2-ethenylsulfonylethyl)pyrrolidine (CID 138051001) is 2-(2,5-dimethylphenyl)-1-(2-ethenylsulfonylethyl)pyrrolidine.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-1-(2-ethenylsulfonylethyl)pyrrolidine?
The canonical SMILES for 2-(2,5-dimethylphenyl)-1-(2-ethenylsulfonylethyl)pyrrolidine is C=CS(=O)(=O)CCN1CCCC1c1cc(C)ccc1C.
What is the InChIKey of 2-(2,5-dimethylphenyl)-1-(2-ethenylsulfonylethyl)pyrrolidine?
The InChIKey is LRGHROANYMOKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-4-20(18,19)11-10-17-9-5-6-16(17)15-12-13(2)7-8-14(15)3/h4,7-8,12,16H,1,5-6,9-11H2,2-3H3.
What are the key properties of 2-(2,5-dimethylphenyl)-1-(2-ethenylsulfonylethyl)pyrrolidine?
2-(2,5-dimethylphenyl)-1-(2-ethenylsulfonylethyl)pyrrolidine has a molecular weight of 293.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-1-(2-ethenylsulfonylethyl)pyrrolidine is sourced from PubChem (CID 138051001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).