3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium

C10H22NO2S+ — CID 58729954

IUPAC3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium
SMILESCCC1C[N+](C)(C)CC1CS(C)(=O)=O
InChIInChI=1S/C10H22NO2S/c1-5-9-6-11(2,3)7-10(9)8-14(4,12)13/h9-10H,5-8H2,1-4H3/q+1
InChIKeyAXFKGENRCRGZCO-UHFFFAOYSA-N
MW220.36 g/mol
LogP0.76
Rot. Bonds3

About 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium

3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium (PubChem CID 58729954) has the molecular formula C10H22NO2S+ and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium
PubChem CID58729954
Molecular FormulaC10H22NO2S+
Molecular Weight220.36 g/mol
Exact Mass220.14
IUPAC Name3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium
SMILESCCC1C[N+](C)(C)CC1CS(C)(=O)=O
InChIInChI=1S/C10H22NO2S/c1-5-9-6-11(2,3)7-10(9)8-14(4,12)13/h9-10H,5-8H2,1-4H3/q+1
InChIKeyAXFKGENRCRGZCO-UHFFFAOYSA-N
XLogP0.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-2-ethyl-3-methylsulfanylbutyl]-1,2-thiazolidine 1,1-dioxide
CID 163645968
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine
CID 100643975
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine
CID 100643986
N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-N-methylpentan-1-amine
CID 121521793
(1,1-Dioxidotetrahydro-3-thienyl)ethyl(2-methylpentyl)amine
CID 45932972
1-(2-Methylsulfonylethyl)-3-propylpyrrolidine
CID 72114172
(1,1,4-Trimethylpyrrolidin-3-yl)methanesulfonic acid
CID 3798667
[1,1-Dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium-3-yl]methanesulfonate
CID 14984973
1-(2-Methylsulfonylethyl)-4-propan-2-ylpiperidine
CID 20811843
N,4-dimethyl-N-(2-methylsulfonylethyl)pentan-1-amine
CID 20811860
(4R)-1,3-bis(methylsulfonyl)-4-propylpyrrolidine
CID 57137794
3-Ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium
CID 58091816

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium?
The IUPAC name of 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium (CID 58729954) is 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium.
What is the SMILES notation for 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium?
The canonical SMILES for 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium is CCC1C[N+](C)(C)CC1CS(C)(=O)=O.
What is the InChIKey of 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium?
The InChIKey is AXFKGENRCRGZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO2S/c1-5-9-6-11(2,3)7-10(9)8-14(4,12)13/h9-10H,5-8H2,1-4H3/q+1.
What are the key properties of 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium?
3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium has a molecular weight of 220.36 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium is sourced from PubChem (CID 58729954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).