1-(2-ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate

C12H22N2O3S — CID 118645746

IUPAC1-(2-ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate
SMILESCCOCCn1cc[n+](C)c1.CSCCC(=O)[O-]
InChIInChI=1S/C8H15N2O.C4H8O2S/c1-3-11-7-6-10-5-4-9(2)8-10;1-7-3-2-4(5)6/h4-5,8H,3,6-7H2,1-2H3;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyJRGCFFOQCRQGHL-UHFFFAOYSA-M
MW274.39 g/mol
LogP-0.16
Rot. Bonds7

About 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate

1-(2-ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate (PubChem CID 118645746) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate
PubChem CID118645746
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name1-(2-ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate
SMILESCCOCCn1cc[n+](C)c1.CSCCC(=O)[O-]
InChIInChI=1S/C8H15N2O.C4H8O2S/c1-3-11-7-6-10-5-4-9(2)8-10;1-7-3-2-4(5)6/h4-5,8H,3,6-7H2,1-2H3;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyJRGCFFOQCRQGHL-UHFFFAOYSA-M
XLogP-0.16
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate?
The IUPAC name of 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate (CID 118645746) is 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate?
The canonical SMILES for 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate is CCOCCn1cc[n+](C)c1.CSCCC(=O)[O-].
What is the InChIKey of 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate?
The InChIKey is JRGCFFOQCRQGHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2O.C4H8O2S/c1-3-11-7-6-10-5-4-9(2)8-10;1-7-3-2-4(5)6/h4-5,8H,3,6-7H2,1-2H3;2-3H2,1H3,(H,5,6)/q+1;/p-1.
What are the key properties of 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate?
1-(2-ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate has a molecular weight of 274.39 g/mol, XLogP of -0.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate is sourced from PubChem (CID 118645746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).