1,1,3-trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium

C10H22NO2S+ — CID 20632595

IUPAC1,1,3-trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium
SMILESCC1CC(CS(C)(=O)=O)C[N+](C)(C)C1
InChIInChI=1S/C10H22NO2S/c1-9-5-10(8-14(4,12)13)7-11(2,3)6-9/h9-10H,5-8H2,1-4H3/q+1
InChIKeyGGYMLCBJKJOSAJ-UHFFFAOYSA-N
MW220.36 g/mol
LogP0.76
Rot. Bonds2

About 1,1,3-trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium

1,1,3-trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium (PubChem CID 20632595) has the molecular formula C10H22NO2S+ and a molecular weight of 220.36 g/mol. Its IUPAC name is 1,1,3-trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium.

Molecular Properties

Compound Name1,1,3-trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium
PubChem CID20632595
Molecular FormulaC10H22NO2S+
Molecular Weight220.36 g/mol
Exact Mass220.14
IUPAC Name1,1,3-trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium
SMILESCC1CC(CS(C)(=O)=O)C[N+](C)(C)C1
InChIInChI=1S/C10H22NO2S/c1-9-5-10(8-14(4,12)13)7-11(2,3)6-9/h9-10H,5-8H2,1-4H3/q+1
InChIKeyGGYMLCBJKJOSAJ-UHFFFAOYSA-N
XLogP0.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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'}

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Related Compounds

4-(Cyclopentylmethyl)-1,4-thiazinane 1,1-dioxide
CID 3832716
1-(2-Methylbutyl)-4-(2-methylsulfonylethyl)piperazine
CID 84592132
1-[(2S)-4-methylpentan-2-yl]sulfonylpiperidine
CID 97213735
1-(2,4-Dimethylpentyl)-4-(2-methylsulfonylethyl)piperazine
CID 121521066
4-Ethylsulfonyl-1-(2-fluoroethyl)piperidine
CID 123535747
2-(4-Methylpiperidin-1-yl)ethanesulfonyl fluoride
CID 126755742
2-(4-Propylpiperidin-1-yl)ethanesulfonyl fluoride
CID 138600562
2-(4-Propan-2-ylpiperidin-1-yl)ethanesulfonyl fluoride
CID 138659398
3-(3-Fluoro-4-propan-2-ylpiperidin-1-yl)-3-methylthietane 1,1-dioxide
CID 178125166
1-Ethylsulfonyl-3-methylpiperidine
CID 303056
1-Ethylsulfonyl-4-methylpiperidine
CID 303058
4-Methyl-1-propylsulfonylpiperidine
CID 303129

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium?
The IUPAC name of 1,1,3-trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium (CID 20632595) is 1,1,3-trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium.
What is the SMILES notation for 1,1,3-trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium?
The canonical SMILES for 1,1,3-trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium is CC1CC(CS(C)(=O)=O)C[N+](C)(C)C1.
What is the InChIKey of 1,1,3-trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium?
The InChIKey is GGYMLCBJKJOSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO2S/c1-9-5-10(8-14(4,12)13)7-11(2,3)6-9/h9-10H,5-8H2,1-4H3/q+1.
What are the key properties of 1,1,3-trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium?
1,1,3-trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium has a molecular weight of 220.36 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium is sourced from PubChem (CID 20632595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).