2-(3-methylimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide

C10H11BrN2OS — CID 23724264

IUPAC2-(3-methylimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide
SMILESC[n+]1ccn(CC(=O)c2cccs2)c1.[Br-]
InChIInChI=1S/C10H11N2OS.BrH/c1-11-4-5-12(8-11)7-9(13)10-3-2-6-14-10;/h2-6,8H,7H2,1H3;1H/q+1;/p-1
InChIKeyUIYSFNIIDYJJOQ-UHFFFAOYSA-M
MW287.18 g/mol
LogP-1.74
Rot. Bonds3

About 2-(3-methylimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide

2-(3-methylimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide (PubChem CID 23724264) has the molecular formula C10H11BrN2OS and a molecular weight of 287.18 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide
PubChem CID23724264
Molecular FormulaC10H11BrN2OS
Molecular Weight287.18 g/mol
Exact Mass285.98
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide
SMILESC[n+]1ccn(CC(=O)c2cccs2)c1.[Br-]
InChIInChI=1S/C10H11N2OS.BrH/c1-11-4-5-12(8-11)7-9(13)10-3-2-6-14-10;/h2-6,8H,7H2,1H3;1H/q+1;/p-1
InChIKeyUIYSFNIIDYJJOQ-UHFFFAOYSA-M
XLogP-1.74
TPSA25.88 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 ≤ 5-1.74
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

3-(2-(5-bromothiophen-2-yl)-2-oxoethyl)-1-vinyl-1H-imidazol-3-ium bromide
CID 23724184
2-(thiophene-2-carbonyl)-1H-imidazole
CID 2810569
N-[3-(1H-imidazol-1-yl)propyl]-5-methylthiophene-2-carboxamide
CID 13371091
3-[2-oxo-2-(2-thienyl)ethyl]-1-vinyl-1H-imidazol-3-ium bromide
CID 2881449
N-[4-(1H-imidazol-1-yl)butyl]-2-thiophenecarboxamide
CID 13371093
Acetophenone, 4'-(ethylthio)-2-(1-imidazolyl)-
CID 52763
Acetophenone, 2-(1-imidazolyl)-4'-(propylthio)-
CID 52764
Acetophenone, 2-(1-imidazolyl)-4'-(isopropylthio)-
CID 52765
Acetophenone, 4'-(butylthio)-2-(1-imidazolyl)-
CID 52766
1-methyl-2-(thiophene-2-carbonyl)-1H-imidazole
CID 4621483
N-[3-(1H-imidazol-1-yl)propyl]-2-thiophenecarboxamide
CID 2842773
5-imidazol-1-yl-6,7-dihydro-5H-1-benzothiophen-4-one
CID 13573512

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide (CID 23724264) is 2-(3-methylimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide is C[n+]1ccn(CC(=O)c2cccs2)c1.[Br-].
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The InChIKey is UIYSFNIIDYJJOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11N2OS.BrH/c1-11-4-5-12(8-11)7-9(13)10-3-2-6-14-10;/h2-6,8H,7H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide?
2-(3-methylimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide has a molecular weight of 287.18 g/mol, XLogP of -1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide is sourced from PubChem (CID 23724264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).