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

C6H12N2O3S — CID 57005101

IUPAC1-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid
SMILESCC(N1C=CN(C)C1)S(=O)(=O)O
InChIInChI=1S/C6H12N2O3S/c1-6(12(9,10)11)8-4-3-7(2)5-8/h3-4,6H,5H2,1-2H3,(H,9,10,11)
InChIKeyMXLIUAHNRAQBSV-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.10
Rot. Bonds2

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

1-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid (PubChem CID 57005101) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is 1-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid
PubChem CID57005101
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name1-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid
SMILESCC(N1C=CN(C)C1)S(=O)(=O)O
InChIInChI=1S/C6H12N2O3S/c1-6(12(9,10)11)8-4-3-7(2)5-8/h3-4,6H,5H2,1-2H3,(H,9,10,11)
InChIKeyMXLIUAHNRAQBSV-UHFFFAOYSA-N
XLogP-0.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.10
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid?
The IUPAC name of 1-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid (CID 57005101) is 1-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid.
What is the SMILES notation for 1-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid?
The canonical SMILES for 1-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid is CC(N1C=CN(C)C1)S(=O)(=O)O.
What is the InChIKey of 1-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid?
The InChIKey is MXLIUAHNRAQBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3S/c1-6(12(9,10)11)8-4-3-7(2)5-8/h3-4,6H,5H2,1-2H3,(H,9,10,11).
What are the key properties of 1-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid?
1-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid has a molecular weight of 192.24 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2H-imidazol-1-yl)ethanesulfonic acid is sourced from PubChem (CID 57005101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).