2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide

C10H11BrN2OS — CID 87921228

IUPAC2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide
SMILESCC1=NC=[N+](CC(=O)c2cccs2)C1.[Br-]
InChIInChI=1S/C10H11N2OS.BrH/c1-8-5-12(7-11-8)6-9(13)10-3-2-4-14-10;/h2-4,7H,5-6H2,1H3;1H/q+1;/p-1
InChIKeyDYPNFIRLEHEDJM-UHFFFAOYSA-M
MW287.18 g/mol
LogP-1.55
Rot. Bonds3

About 2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide

2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide (PubChem CID 87921228) has the molecular formula C10H11BrN2OS and a molecular weight of 287.18 g/mol. Its IUPAC name is 2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide.

Molecular Properties

Compound Name2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide
PubChem CID87921228
Molecular FormulaC10H11BrN2OS
Molecular Weight287.18 g/mol
Exact Mass285.98
IUPAC Name2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide
SMILESCC1=NC=[N+](CC(=O)c2cccs2)C1.[Br-]
InChIInChI=1S/C10H11N2OS.BrH/c1-8-5-12(7-11-8)6-9(13)10-3-2-4-14-10;/h2-4,7H,5-6H2,1H3;1H/q+1;/p-1
InChIKeyDYPNFIRLEHEDJM-UHFFFAOYSA-M
XLogP-1.55
TPSA32.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 5-1.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-thiophen-2-ylpropan-1-one
CID 26179
2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 12012698
2-methylsulfonyl-1-thiophen-2-ylethanone
CID 4253076
2-ethylsulfinyl-1-thiophen-2-ylethanone
CID 64639868
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 3132391
dimethyl-(2-oxo-2-thiophen-2-ylethyl)sulfanium
CID 5200476
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
2,4-dioxo-4-thiophen-2-ylbutanoic acid
CID 2771674
2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide
CID 163329145
2-(6-methyl-2-pyridinyl)-1-thiophen-2-ylethanone
CID 121015161
2-dimethoxyphosphoryl-1-thiophen-2-ylethanone
CID 21329773
2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
CID 87925530

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide?
The IUPAC name of 2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide (CID 87921228) is 2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide.
What is the SMILES notation for 2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide?
The canonical SMILES for 2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide is CC1=NC=[N+](CC(=O)c2cccs2)C1.[Br-].
What is the InChIKey of 2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide?
The InChIKey is DYPNFIRLEHEDJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11N2OS.BrH/c1-8-5-12(7-11-8)6-9(13)10-3-2-4-14-10;/h2-4,7H,5-6H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide?
2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide has a molecular weight of 287.18 g/mol, XLogP of -1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide is sourced from PubChem (CID 87921228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).