1-(2-ethylsulfonylethyl)-4-nitroimidazole

C7H11N3O4S — CID 10082708

IUPAC1-(2-ethylsulfonylethyl)-4-nitroimidazole
SMILESCCS(=O)(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C7H11N3O4S/c1-2-15(13,14)4-3-9-5-7(8-6-9)10(11)12/h5-6H,2-4H2,1H3
InChIKeyZENPFFKOXOGVEI-UHFFFAOYSA-N
MW233.25 g/mol
LogP0.23
Rot. Bonds5

About 1-(2-ethylsulfonylethyl)-4-nitroimidazole

1-(2-ethylsulfonylethyl)-4-nitroimidazole (PubChem CID 10082708) has the molecular formula C7H11N3O4S and a molecular weight of 233.25 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-4-nitroimidazole.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-4-nitroimidazole
PubChem CID10082708
Molecular FormulaC7H11N3O4S
Molecular Weight233.25 g/mol
Exact Mass233.05
IUPAC Name1-(2-ethylsulfonylethyl)-4-nitroimidazole
SMILESCCS(=O)(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C7H11N3O4S/c1-2-15(13,14)4-3-9-5-7(8-6-9)10(11)12/h5-6H,2-4H2,1H3
InChIKeyZENPFFKOXOGVEI-UHFFFAOYSA-N
XLogP0.23
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-4-nitroimidazole?
The IUPAC name of 1-(2-ethylsulfonylethyl)-4-nitroimidazole (CID 10082708) is 1-(2-ethylsulfonylethyl)-4-nitroimidazole.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-4-nitroimidazole?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-4-nitroimidazole is CCS(=O)(=O)CCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-4-nitroimidazole?
The InChIKey is ZENPFFKOXOGVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4S/c1-2-15(13,14)4-3-9-5-7(8-6-9)10(11)12/h5-6H,2-4H2,1H3.
What are the key properties of 1-(2-ethylsulfonylethyl)-4-nitroimidazole?
1-(2-ethylsulfonylethyl)-4-nitroimidazole has a molecular weight of 233.25 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-4-nitroimidazole is sourced from PubChem (CID 10082708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).