1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid

C8H12N2O4S — CID 117187592

IUPAC1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)nc1CS(C)(=O)=O
InChIInChI=1S/C8H12N2O4S/c1-3-10-4-6(8(11)12)9-7(10)5-15(2,13)14/h4H,3,5H2,1-2H3,(H,11,12)
InChIKeyVMILOEOVMOFBBP-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.15
Rot. Bonds4

About 1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid

1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid (PubChem CID 117187592) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid
PubChem CID117187592
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)nc1CS(C)(=O)=O
InChIInChI=1S/C8H12N2O4S/c1-3-10-4-6(8(11)12)9-7(10)5-15(2,13)14/h4H,3,5H2,1-2H3,(H,11,12)
InChIKeyVMILOEOVMOFBBP-UHFFFAOYSA-N
XLogP0.15
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 ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid
CID 117187507
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid
CID 117187566
2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid
CID 117187211
2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid
CID 117187768
2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid
CID 117187447
1-ethyl-2-(1H-pyrrol-2-yl)imidazole-4-carboxylic acid
CID 164650788
2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid
CID 117187445
1-ethyl-4-(ethylsulfonylmethyl)imidazol-2-amine
CID 117191827
2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid
CID 117187853
1-ethylimidazole-4-carboxylic acid;hydrochloride
CID 122156639
1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid
CID 106717050
1-ethyl-2-[2-(trifluoromethyl)phenoxy]imidazole-4-carboxylic acid
CID 117189786

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid (CID 117187592) is 1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid is CCn1cc(C(=O)O)nc1CS(C)(=O)=O.
What is the InChIKey of 1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid?
The InChIKey is VMILOEOVMOFBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-3-10-4-6(8(11)12)9-7(10)5-15(2,13)14/h4H,3,5H2,1-2H3,(H,11,12).
What are the key properties of 1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid?
1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid has a molecular weight of 232.26 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 117187592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).