2-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid

C6H12N2O3S — CID 57281998

IUPAC2-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid
SMILESCN1C=CN(CCS(=O)(=O)O)C1
InChIInChI=1S/C6H12N2O3S/c1-7-2-3-8(6-7)4-5-12(9,10)11/h2-3H,4-6H2,1H3,(H,9,10,11)
InChIKeyILCUGZRPQODEFZ-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.45
Rot. Bonds3

About 2-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid

2-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid (PubChem CID 57281998) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid
PubChem CID57281998
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name2-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid
SMILESCN1C=CN(CCS(=O)(=O)O)C1
InChIInChI=1S/C6H12N2O3S/c1-7-2-3-8(6-7)4-5-12(9,10)11/h2-3H,4-6H2,1H3,(H,9,10,11)
InChIKeyILCUGZRPQODEFZ-UHFFFAOYSA-N
XLogP-0.45
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-Sulfopropyl)-3-vinylimidazole
CID 21885247
4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid
CID 57688634
4-(3-Butyl-2,3-dihydro-1H-imidazol-1-yl)butane-1-sulphonic acid
CID 44119428
4-(3-ethenyl-2H-imidazol-1-yl)butane-1-sulfonic acid
CID 17865169
Sodium 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethanesulfonate
CID 18341732
1-ethyl-3-methyl-2H-imidazole;methanesulfonate
CID 18552291
1-ethyl-3-(2-sulfonylethyl)-2H-imidazole
CID 19358751
2-(3-methyl-2H-imidazol-1-yl)ethanesulfonyl chloride
CID 21102654
3-(3-ethenyl-2-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid
CID 22013340
4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid
CID 22413881
1-ethenyl-3-methyl-2H-imidazole;methanesulfonic acid
CID 22725858
1-ethyl-3-methyl-2H-imidazole;methanesulfonic acid
CID 23148552

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid?
The IUPAC name of 2-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid (CID 57281998) is 2-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid?
The canonical SMILES for 2-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid is CN1C=CN(CCS(=O)(=O)O)C1.
What is the InChIKey of 2-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid?
The InChIKey is ILCUGZRPQODEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3S/c1-7-2-3-8(6-7)4-5-12(9,10)11/h2-3H,4-6H2,1H3,(H,9,10,11).
What are the key properties of 2-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid?
2-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid has a molecular weight of 192.24 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid is sourced from PubChem (CID 57281998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).