3,3-dimethyl-2-sulfonyl-1H-imidazol-3-ium

C5H9N2O2S+ — CID 22729847

IUPAC3,3-dimethyl-2-sulfonyl-1H-imidazol-3-ium
SMILESC[N+]1(C)C=CNC1=S(=O)=O
InChIInChI=1S/C5H9N2O2S/c1-7(2)4-3-6-5(7)10(8)9/h3-4,6H,1-2H3/q+1
InChIKeyXLRKZBAYUOTASO-UHFFFAOYSA-N
MW161.21 g/mol
LogP-0.90
Rot. Bonds

About 3,3-dimethyl-2-sulfonyl-1H-imidazol-3-ium

3,3-dimethyl-2-sulfonyl-1H-imidazol-3-ium (PubChem CID 22729847) has the molecular formula C5H9N2O2S+ and a molecular weight of 161.21 g/mol. Its IUPAC name is 3,3-dimethyl-2-sulfonyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3,3-dimethyl-2-sulfonyl-1H-imidazol-3-ium
PubChem CID22729847
Molecular FormulaC5H9N2O2S+
Molecular Weight161.21 g/mol
Exact Mass161.04
IUPAC Name3,3-dimethyl-2-sulfonyl-1H-imidazol-3-ium
SMILESC[N+]1(C)C=CNC1=S(=O)=O
InChIInChI=1S/C5H9N2O2S/c1-7(2)4-3-6-5(7)10(8)9/h3-4,6H,1-2H3/q+1
InChIKeyXLRKZBAYUOTASO-UHFFFAOYSA-N
XLogP-0.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-sulfonyl-1H-imidazol-3-ium?
The IUPAC name of 3,3-dimethyl-2-sulfonyl-1H-imidazol-3-ium (CID 22729847) is 3,3-dimethyl-2-sulfonyl-1H-imidazol-3-ium.
What is the SMILES notation for 3,3-dimethyl-2-sulfonyl-1H-imidazol-3-ium?
The canonical SMILES for 3,3-dimethyl-2-sulfonyl-1H-imidazol-3-ium is C[N+]1(C)C=CNC1=S(=O)=O.
What is the InChIKey of 3,3-dimethyl-2-sulfonyl-1H-imidazol-3-ium?
The InChIKey is XLRKZBAYUOTASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N2O2S/c1-7(2)4-3-6-5(7)10(8)9/h3-4,6H,1-2H3/q+1.
What are the key properties of 3,3-dimethyl-2-sulfonyl-1H-imidazol-3-ium?
3,3-dimethyl-2-sulfonyl-1H-imidazol-3-ium has a molecular weight of 161.21 g/mol, XLogP of -0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-sulfonyl-1H-imidazol-3-ium is sourced from PubChem (CID 22729847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).