1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium

C10H13N2O2S+ — CID 915028

IUPAC1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium
SMILESC[n+]1cn(CS(C)(=O)=O)c2ccccc21
InChIInChI=1S/C10H13N2O2S/c1-11-7-12(8-15(2,13)14)10-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3/q+1
InChIKeyFRPUWHRZCJLPTN-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.47
Rot. Bonds2

About 1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium

1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium (PubChem CID 915028) has the molecular formula C10H13N2O2S+ and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium
PubChem CID915028
Molecular FormulaC10H13N2O2S+
Molecular Weight225.29 g/mol
Exact Mass225.07
IUPAC Name1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium
SMILESC[n+]1cn(CS(C)(=O)=O)c2ccccc21
InChIInChI=1S/C10H13N2O2S/c1-11-7-12(8-15(2,13)14)10-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3/q+1
InChIKeyFRPUWHRZCJLPTN-UHFFFAOYSA-N
XLogP0.47
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium?
The IUPAC name of 1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium (CID 915028) is 1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium.
What is the SMILES notation for 1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium?
The canonical SMILES for 1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium is C[n+]1cn(CS(C)(=O)=O)c2ccccc21.
What is the InChIKey of 1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium?
The InChIKey is FRPUWHRZCJLPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2O2S/c1-11-7-12(8-15(2,13)14)10-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3/q+1.
What are the key properties of 1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium?
1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium has a molecular weight of 225.29 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium is sourced from PubChem (CID 915028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).