3-(2-ethylsulfonylethyl)-5-propan-2-yl-1H-imidazol-3-ium

C10H19N2O2S+ — CID 162121235

IUPAC3-(2-ethylsulfonylethyl)-5-propan-2-yl-1H-imidazol-3-ium
SMILESCCS(=O)(=O)CC[n+]1c[nH]c(C(C)C)c1
InChIInChI=1S/C10H18N2O2S/c1-4-15(13,14)6-5-12-7-10(9(2)3)11-8-12/h7-9H,4-6H2,1-3H3/p+1
InChIKeyTYKSVGMNYHOSTP-UHFFFAOYSA-O
MW231.34 g/mol
LogP0.86
Rot. Bonds5

About 3-(2-ethylsulfonylethyl)-5-propan-2-yl-1H-imidazol-3-ium

3-(2-ethylsulfonylethyl)-5-propan-2-yl-1H-imidazol-3-ium (PubChem CID 162121235) has the molecular formula C10H19N2O2S+ and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-(2-ethylsulfonylethyl)-5-propan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-(2-ethylsulfonylethyl)-5-propan-2-yl-1H-imidazol-3-ium
PubChem CID162121235
Molecular FormulaC10H19N2O2S+
Molecular Weight231.34 g/mol
Exact Mass231.12
IUPAC Name3-(2-ethylsulfonylethyl)-5-propan-2-yl-1H-imidazol-3-ium
SMILESCCS(=O)(=O)CC[n+]1c[nH]c(C(C)C)c1
InChIInChI=1S/C10H18N2O2S/c1-4-15(13,14)6-5-12-7-10(9(2)3)11-8-12/h7-9H,4-6H2,1-3H3/p+1
InChIKeyTYKSVGMNYHOSTP-UHFFFAOYSA-O
XLogP0.86
TPSA53.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylethyl)-5-propan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 3-(2-ethylsulfonylethyl)-5-propan-2-yl-1H-imidazol-3-ium (CID 162121235) is 3-(2-ethylsulfonylethyl)-5-propan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-(2-ethylsulfonylethyl)-5-propan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-(2-ethylsulfonylethyl)-5-propan-2-yl-1H-imidazol-3-ium is CCS(=O)(=O)CC[n+]1c[nH]c(C(C)C)c1.
What is the InChIKey of 3-(2-ethylsulfonylethyl)-5-propan-2-yl-1H-imidazol-3-ium?
The InChIKey is TYKSVGMNYHOSTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N2O2S/c1-4-15(13,14)6-5-12-7-10(9(2)3)11-8-12/h7-9H,4-6H2,1-3H3/p+1.
What are the key properties of 3-(2-ethylsulfonylethyl)-5-propan-2-yl-1H-imidazol-3-ium?
3-(2-ethylsulfonylethyl)-5-propan-2-yl-1H-imidazol-3-ium has a molecular weight of 231.34 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylethyl)-5-propan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 162121235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).