ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate

C8H12N2O4S — CID 69175733

IUPACethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(S(C)(=O)=O)[nH]c1C
InChIInChI=1S/C8H12N2O4S/c1-4-14-7(11)6-5(2)9-8(10-6)15(3,12)13/h4H2,1-3H3,(H,9,10)
InChIKeyUCIKIONIWXMAOZ-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.30
Rot. Bonds3

About ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate

ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate (PubChem CID 69175733) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate
PubChem CID69175733
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Nameethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(S(C)(=O)=O)[nH]c1C
InChIInChI=1S/C8H12N2O4S/c1-4-14-7(11)6-5(2)9-8(10-6)15(3,12)13/h4H2,1-3H3,(H,9,10)
InChIKeyUCIKIONIWXMAOZ-UHFFFAOYSA-N
XLogP0.30
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 177047247
CID 177047247
ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate
CID 45120938
ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride
CID 129032483
ethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate
CID 138014077
ethyl 5-methyl-2-naphthalen-1-yl-1H-imidazole-4-carboxylate
CID 53404405
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445125
ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
CID 145047369
ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate
CID 167884840
ethyl 2-methyl-6-oxo-1H-pyrazine-3-carboxylate
CID 130116351
ethyl 2-(2-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445075

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate (CID 69175733) is ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(S(C)(=O)=O)[nH]c1C.
What is the InChIKey of ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate?
The InChIKey is UCIKIONIWXMAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-4-14-7(11)6-5(2)9-8(10-6)15(3,12)13/h4H2,1-3H3,(H,9,10).
What are the key properties of ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate?
ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate has a molecular weight of 232.26 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 69175733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).