5-[2-(4-nitrophenyl)sulfanylethyl]-1H-imidazole

C11H11N3O2S — CID 10800618

IUPAC5-[2-(4-nitrophenyl)sulfanylethyl]-1H-imidazole
SMILESO=[N+]([O-])c1ccc(SCCc2cnc[nH]2)cc1
InChIInChI=1S/C11H11N3O2S/c15-14(16)10-1-3-11(4-2-10)17-6-5-9-7-12-8-13-9/h1-4,7-8H,5-6H2,(H,12,13)
InChIKeyRWLWVYSDKSPMJP-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.65
Rot. Bonds5

About 5-[2-(4-nitrophenyl)sulfanylethyl]-1H-imidazole

5-[2-(4-nitrophenyl)sulfanylethyl]-1H-imidazole (PubChem CID 10800618) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 5-[2-(4-nitrophenyl)sulfanylethyl]-1H-imidazole.

Molecular Properties

Compound Name5-[2-(4-nitrophenyl)sulfanylethyl]-1H-imidazole
PubChem CID10800618
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name5-[2-(4-nitrophenyl)sulfanylethyl]-1H-imidazole
SMILESO=[N+]([O-])c1ccc(SCCc2cnc[nH]2)cc1
InChIInChI=1S/C11H11N3O2S/c15-14(16)10-1-3-11(4-2-10)17-6-5-9-7-12-8-13-9/h1-4,7-8H,5-6H2,(H,12,13)
InChIKeyRWLWVYSDKSPMJP-UHFFFAOYSA-N
XLogP2.65
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[2-(4-nitrophenyl)sulfanylethyl]-1H-imidazole?
The IUPAC name of 5-[2-(4-nitrophenyl)sulfanylethyl]-1H-imidazole (CID 10800618) is 5-[2-(4-nitrophenyl)sulfanylethyl]-1H-imidazole.
What is the SMILES notation for 5-[2-(4-nitrophenyl)sulfanylethyl]-1H-imidazole?
The canonical SMILES for 5-[2-(4-nitrophenyl)sulfanylethyl]-1H-imidazole is O=[N+]([O-])c1ccc(SCCc2cnc[nH]2)cc1.
What is the InChIKey of 5-[2-(4-nitrophenyl)sulfanylethyl]-1H-imidazole?
The InChIKey is RWLWVYSDKSPMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c15-14(16)10-1-3-11(4-2-10)17-6-5-9-7-12-8-13-9/h1-4,7-8H,5-6H2,(H,12,13).
What are the key properties of 5-[2-(4-nitrophenyl)sulfanylethyl]-1H-imidazole?
5-[2-(4-nitrophenyl)sulfanylethyl]-1H-imidazole has a molecular weight of 249.30 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-nitrophenyl)sulfanylethyl]-1H-imidazole is sourced from PubChem (CID 10800618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).