1-ethyl-3-(2-sulfonylethyl)-2H-imidazole

C7H12N2O2S — CID 19358751

IUPAC1-ethyl-3-(2-sulfonylethyl)-2H-imidazole
SMILESCCN1C=CN(CC=S(=O)=O)C1
InChIInChI=1S/C7H12N2O2S/c1-2-8-3-4-9(7-8)5-6-12(10)11/h3-4,6H,2,5,7H2,1H3
InChIKeyGIHCZWQSPFJBSX-UHFFFAOYSA-N
MW188.25 g/mol
LogP-0.27
Rot. Bonds3

About 1-ethyl-3-(2-sulfonylethyl)-2H-imidazole

1-ethyl-3-(2-sulfonylethyl)-2H-imidazole (PubChem CID 19358751) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-ethyl-3-(2-sulfonylethyl)-2H-imidazole.

Molecular Properties

Compound Name1-ethyl-3-(2-sulfonylethyl)-2H-imidazole
PubChem CID19358751
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name1-ethyl-3-(2-sulfonylethyl)-2H-imidazole
SMILESCCN1C=CN(CC=S(=O)=O)C1
InChIInChI=1S/C7H12N2O2S/c1-2-8-3-4-9(7-8)5-6-12(10)11/h3-4,6H,2,5,7H2,1H3
InChIKeyGIHCZWQSPFJBSX-UHFFFAOYSA-N
XLogP-0.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-sulfonylethyl)-2H-imidazole?
The IUPAC name of 1-ethyl-3-(2-sulfonylethyl)-2H-imidazole (CID 19358751) is 1-ethyl-3-(2-sulfonylethyl)-2H-imidazole.
What is the SMILES notation for 1-ethyl-3-(2-sulfonylethyl)-2H-imidazole?
The canonical SMILES for 1-ethyl-3-(2-sulfonylethyl)-2H-imidazole is CCN1C=CN(CC=S(=O)=O)C1.
What is the InChIKey of 1-ethyl-3-(2-sulfonylethyl)-2H-imidazole?
The InChIKey is GIHCZWQSPFJBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-2-8-3-4-9(7-8)5-6-12(10)11/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 1-ethyl-3-(2-sulfonylethyl)-2H-imidazole?
1-ethyl-3-(2-sulfonylethyl)-2H-imidazole has a molecular weight of 188.25 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-sulfonylethyl)-2H-imidazole is sourced from PubChem (CID 19358751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).