2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone

C11H13N2OS+ — CID 87921179

IUPAC2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone
SMILESCCc1[nH]cc[n+]1CC(=O)c1cccs1
InChIInChI=1S/C11H12N2OS/c1-2-11-12-5-6-13(11)8-9(14)10-4-3-7-15-10/h3-7H,2,8H2,1H3/p+1
InChIKeyGUUMLAZMHCPIRS-UHFFFAOYSA-O
MW221.31 g/mol
LogP1.81
Rot. Bonds4

About 2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone

2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone (PubChem CID 87921179) has the molecular formula C11H13N2OS+ and a molecular weight of 221.31 g/mol. Its IUPAC name is 2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone
PubChem CID87921179
Molecular FormulaC11H13N2OS+
Molecular Weight221.31 g/mol
Exact Mass221.07
IUPAC Name2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone
SMILESCCc1[nH]cc[n+]1CC(=O)c1cccs1
InChIInChI=1S/C11H12N2OS/c1-2-11-12-5-6-13(11)8-9(14)10-4-3-7-15-10/h3-7H,2,8H2,1H3/p+1
InChIKeyGUUMLAZMHCPIRS-UHFFFAOYSA-O
XLogP1.81
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethylphenoxy)-1-thiophen-2-ylethanone
CID 43412734
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 3132391
2-ethylsulfinyl-1-thiophen-2-ylethanone
CID 64639868
2-ethoxy-1-thiophen-2-ylethanone
CID 43799570
3-methyl-1-thiophen-2-ylhexane-1,4-dione
CID 14866583
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
dimethyl-(2-oxo-2-thiophen-2-ylethyl)sulfanium
CID 5200476
2-[dibromo-(2-oxo-2-thiophen-2-ylethyl)-λ4-tellanyl]-1-thiophen-2-ylethanone
CID 177424685
2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 12012698
2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride
CID 87921094
3-methyl-1-thiophen-2-ylpentan-1-one
CID 62621870

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone?
The IUPAC name of 2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone (CID 87921179) is 2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone is CCc1[nH]cc[n+]1CC(=O)c1cccs1.
What is the InChIKey of 2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone?
The InChIKey is GUUMLAZMHCPIRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N2OS/c1-2-11-12-5-6-13(11)8-9(14)10-4-3-7-15-10/h3-7H,2,8H2,1H3/p+1.
What are the key properties of 2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone?
2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone has a molecular weight of 221.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone is sourced from PubChem (CID 87921179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).