2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole

C18H18N2O2S2 — CID 37148555

IUPAC2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole
SMILESCn1c(-c2ccccc2)cnc1SCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18N2O2S2/c1-20-17(15-8-4-2-5-9-15)14-19-18(20)23-12-13-24(21,22)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3
InChIKeyYBIYYHJXFYIGHA-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.65
Rot. Bonds6

About 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole

2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole (PubChem CID 37148555) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole
PubChem CID37148555
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole
SMILESCn1c(-c2ccccc2)cnc1SCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18N2O2S2/c1-20-17(15-8-4-2-5-9-15)14-19-18(20)23-12-13-24(21,22)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3
InChIKeyYBIYYHJXFYIGHA-UHFFFAOYSA-N
XLogP3.65
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole?
The IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole (CID 37148555) is 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole is Cn1c(-c2ccccc2)cnc1SCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole?
The InChIKey is YBIYYHJXFYIGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-20-17(15-8-4-2-5-9-15)14-19-18(20)23-12-13-24(21,22)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3.
What are the key properties of 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole?
2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole has a molecular weight of 358.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-methyl-5-phenylimidazole is sourced from PubChem (CID 37148555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).