ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate

C8H12N2O4S — CID 151215685

IUPACethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1CS(C)(=O)=O
InChIInChI=1S/C8H12N2O4S/c1-3-14-8(11)7-9-4-5-10(7)6-15(2,12)13/h4-5H,3,6H2,1-2H3
InChIKeyNLFBLMCTEQPPBH-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.06
Rot. Bonds4

About ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate

ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate (PubChem CID 151215685) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate
PubChem CID151215685
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Nameethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1CS(C)(=O)=O
InChIInChI=1S/C8H12N2O4S/c1-3-14-8(11)7-9-4-5-10(7)6-15(2,12)13/h4-5H,3,6H2,1-2H3
InChIKeyNLFBLMCTEQPPBH-UHFFFAOYSA-N
XLogP0.06
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl imidazole-1,2-dicarboxylate
CID 23185165
ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
CID 172815172
ethyl 1-tert-butylimidazole-2-carboxylate
CID 132990489
ethyl 1-[[4-[(dimethylamino)methyl]phenyl]methyl]imidazole-2-carboxylate
CID 166619240
ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate
CID 56866166
ethyl 1-(3-morpholin-4-ylpropyl)imidazole-2-carboxylate
CID 56760030
ethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate
CID 163213897
ethyl 1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]imidazole-2-carboxylate
CID 56871621
ethyl 1-(1-amino-2,2,2-trifluoroethyl)imidazole-2-carboxylate
CID 177061168
ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate
CID 178080165
ethyl 1-(azetidin-3-yl)imidazole-2-carboxylate
CID 150211347
ethyl 1-[(2R)-2-amino-2-(3-bromophenyl)propyl]imidazole-2-carboxylate
CID 67984527

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate?
The IUPAC name of ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate (CID 151215685) is ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate.
What is the SMILES notation for ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate?
The canonical SMILES for ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate is CCOC(=O)c1nccn1CS(C)(=O)=O.
What is the InChIKey of ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate?
The InChIKey is NLFBLMCTEQPPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-3-14-8(11)7-9-4-5-10(7)6-15(2,12)13/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate?
ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate has a molecular weight of 232.26 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate is sourced from PubChem (CID 151215685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).