2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid

C8H12N2O4S — CID 117187211

IUPAC2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid
SMILESCCS(=O)(=O)Cc1nc(C(=O)O)cn1C
InChIInChI=1S/C8H12N2O4S/c1-3-15(13,14)5-7-9-6(8(11)12)4-10(7)2/h4H,3,5H2,1-2H3,(H,11,12)
InChIKeyFNUYEEPQOVOCQY-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.05
Rot. Bonds4

About 2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid

2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid (PubChem CID 117187211) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid
PubChem CID117187211
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid
SMILESCCS(=O)(=O)Cc1nc(C(=O)O)cn1C
InChIInChI=1S/C8H12N2O4S/c1-3-15(13,14)5-7-9-6(8(11)12)4-10(7)2/h4H,3,5H2,1-2H3,(H,11,12)
InChIKeyFNUYEEPQOVOCQY-UHFFFAOYSA-N
XLogP0.05
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid
CID 117187445
2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid
CID 117187447
1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid
CID 117187592
2-[(4-chlorophenoxy)methyl]-1-methylimidazole-4-carboxylic acid
CID 117187383
2-[(2-hydroxyphenoxy)methyl]-1-methylimidazole-4-carboxylic acid
CID 117187276
2-[(2-chlorophenoxy)methyl]-1-methylimidazole-4-carboxylic acid
CID 117187272
1-methyl-2-[(3-methylphenoxy)methyl]imidazole-4-carboxylic acid
CID 117187325
2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid
CID 117187507
ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate
CID 117272800
1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid
CID 117217264
1-methyl-2-pyrrolidin-1-ylimidazole-4-carboxylic acid
CID 117189298
2-(ethylsulfonylmethyl)-1-methylimidazole
CID 117187200

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid (CID 117187211) is 2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid is CCS(=O)(=O)Cc1nc(C(=O)O)cn1C.
What is the InChIKey of 2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid?
The InChIKey is FNUYEEPQOVOCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-3-15(13,14)5-7-9-6(8(11)12)4-10(7)2/h4H,3,5H2,1-2H3,(H,11,12).
What are the key properties of 2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid?
2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid has a molecular weight of 232.26 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 117187211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).