2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole

C12H13IN2O2S — CID 79788339

IUPAC2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole
SMILESCS(=O)(=O)CCn1ccnc1-c1cccc(I)c1
InChIInChI=1S/C12H13IN2O2S/c1-18(16,17)8-7-15-6-5-14-12(15)10-3-2-4-11(13)9-10/h2-6,9H,7-8H2,1H3
InChIKeyHQDYXZZOXGNUAU-UHFFFAOYSA-N
MW376.22 g/mol
LogP2.20
Rot. Bonds4

About 2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole

2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole (PubChem CID 79788339) has the molecular formula C12H13IN2O2S and a molecular weight of 376.22 g/mol. Its IUPAC name is 2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole.

Molecular Properties

Compound Name2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole
PubChem CID79788339
Molecular FormulaC12H13IN2O2S
Molecular Weight376.22 g/mol
Exact Mass375.97
IUPAC Name2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole
SMILESCS(=O)(=O)CCn1ccnc1-c1cccc(I)c1
InChIInChI=1S/C12H13IN2O2S/c1-18(16,17)8-7-15-6-5-14-12(15)10-3-2-4-11(13)9-10/h2-6,9H,7-8H2,1H3
InChIKeyHQDYXZZOXGNUAU-UHFFFAOYSA-N
XLogP2.20
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole?
The IUPAC name of 2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole (CID 79788339) is 2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole.
What is the SMILES notation for 2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole?
The canonical SMILES for 2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole is CS(=O)(=O)CCn1ccnc1-c1cccc(I)c1.
What is the InChIKey of 2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole?
The InChIKey is HQDYXZZOXGNUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O2S/c1-18(16,17)8-7-15-6-5-14-12(15)10-3-2-4-11(13)9-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole?
2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole has a molecular weight of 376.22 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole is sourced from PubChem (CID 79788339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).