ethyl 2-methyl-2-(1-methylimidazol-2-yl)sulfonylpropanoate

C10H16N2O4S — CID 54077190

IUPACethyl 2-methyl-2-(1-methylimidazol-2-yl)sulfonylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)c1nccn1C
InChIInChI=1S/C10H16N2O4S/c1-5-16-8(13)10(2,3)17(14,15)9-11-6-7-12(9)4/h6-7H,5H2,1-4H3
InChIKeyMKNJRHIQGXUWJX-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.54
Rot. Bonds4

About ethyl 2-methyl-2-(1-methylimidazol-2-yl)sulfonylpropanoate

ethyl 2-methyl-2-(1-methylimidazol-2-yl)sulfonylpropanoate (PubChem CID 54077190) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is ethyl 2-methyl-2-(1-methylimidazol-2-yl)sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(1-methylimidazol-2-yl)sulfonylpropanoate
PubChem CID54077190
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Nameethyl 2-methyl-2-(1-methylimidazol-2-yl)sulfonylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)c1nccn1C
InChIInChI=1S/C10H16N2O4S/c1-5-16-8(13)10(2,3)17(14,15)9-11-6-7-12(9)4/h6-7H,5H2,1-4H3
InChIKeyMKNJRHIQGXUWJX-UHFFFAOYSA-N
XLogP0.54
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(1-methylimidazol-2-yl)sulfonylpropanoate?
The IUPAC name of ethyl 2-methyl-2-(1-methylimidazol-2-yl)sulfonylpropanoate (CID 54077190) is ethyl 2-methyl-2-(1-methylimidazol-2-yl)sulfonylpropanoate.
What is the SMILES notation for ethyl 2-methyl-2-(1-methylimidazol-2-yl)sulfonylpropanoate?
The canonical SMILES for ethyl 2-methyl-2-(1-methylimidazol-2-yl)sulfonylpropanoate is CCOC(=O)C(C)(C)S(=O)(=O)c1nccn1C.
What is the InChIKey of ethyl 2-methyl-2-(1-methylimidazol-2-yl)sulfonylpropanoate?
The InChIKey is MKNJRHIQGXUWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-5-16-8(13)10(2,3)17(14,15)9-11-6-7-12(9)4/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(1-methylimidazol-2-yl)sulfonylpropanoate?
ethyl 2-methyl-2-(1-methylimidazol-2-yl)sulfonylpropanoate has a molecular weight of 260.31 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(1-methylimidazol-2-yl)sulfonylpropanoate is sourced from PubChem (CID 54077190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).