1-phenyl-2-thiophen-1-ium-1-ylethanone bromide

C12H11BrOS — CID 22646127

IUPAC1-phenyl-2-thiophen-1-ium-1-ylethanone bromide
SMILESO=C(C[s+]1cccc1)c1ccccc1.[Br-]
InChIInChI=1S/C12H11OS.BrH/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;/h1-9H,10H2;1H/q+1;/p-1
InChIKeyVCZWDRKKAWNYKQ-UHFFFAOYSA-M
MW283.19 g/mol
LogP0.32
Rot. Bonds3

About 1-phenyl-2-thiophen-1-ium-1-ylethanone bromide

1-phenyl-2-thiophen-1-ium-1-ylethanone bromide (PubChem CID 22646127) has the molecular formula C12H11BrOS and a molecular weight of 283.19 g/mol. Its IUPAC name is 1-phenyl-2-thiophen-1-ium-1-ylethanone bromide.

Molecular Properties

Compound Name1-phenyl-2-thiophen-1-ium-1-ylethanone bromide
PubChem CID22646127
Molecular FormulaC12H11BrOS
Molecular Weight283.19 g/mol
Exact Mass281.97
IUPAC Name1-phenyl-2-thiophen-1-ium-1-ylethanone bromide
SMILESO=C(C[s+]1cccc1)c1ccccc1.[Br-]
InChIInChI=1S/C12H11OS.BrH/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;/h1-9H,10H2;1H/q+1;/p-1
InChIKeyVCZWDRKKAWNYKQ-UHFFFAOYSA-M
XLogP0.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
benzene;2-hydroxy-1-phenylethanone
CID 174663024
CID 173152165
CID 173152165
azane;2-hydroxy-1-phenylethanone
CID 161228887
1-phenyl(111C)propan-1-one
CID 11159350
1,2-diphenylethane-1,2-dione bromide
CID 86754555
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
2-phenacyloxy-1-phenylethanone
CID 12781821
2-bromo-1-phenylethanone;hydrochloride
CID 172844250
1-phenylpropan-1-one;zirconium
CID 173295106

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-thiophen-1-ium-1-ylethanone bromide?
The IUPAC name of 1-phenyl-2-thiophen-1-ium-1-ylethanone bromide (CID 22646127) is 1-phenyl-2-thiophen-1-ium-1-ylethanone bromide.
What is the SMILES notation for 1-phenyl-2-thiophen-1-ium-1-ylethanone bromide?
The canonical SMILES for 1-phenyl-2-thiophen-1-ium-1-ylethanone bromide is O=C(C[s+]1cccc1)c1ccccc1.[Br-].
What is the InChIKey of 1-phenyl-2-thiophen-1-ium-1-ylethanone bromide?
The InChIKey is VCZWDRKKAWNYKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11OS.BrH/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;/h1-9H,10H2;1H/q+1;/p-1.
What are the key properties of 1-phenyl-2-thiophen-1-ium-1-ylethanone bromide?
1-phenyl-2-thiophen-1-ium-1-ylethanone bromide has a molecular weight of 283.19 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-thiophen-1-ium-1-ylethanone bromide is sourced from PubChem (CID 22646127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).