2-(4-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide

C12H12BrNOS — CID 2859152

IUPAC2-(4-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
SMILESCc1cc[n+](CC(=O)c2cccs2)cc1.[Br-]
InChIInChI=1S/C12H12NOS.BrH/c1-10-4-6-13(7-5-10)9-11(14)12-3-2-8-15-12;/h2-8H,9H2,1H3;1H/q+1;/p-1
InChIKeyXCQYOFYIZOJBLK-UHFFFAOYSA-M
MW298.21 g/mol
LogP-0.77
Rot. Bonds3

About 2-(4-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide

2-(4-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide (PubChem CID 2859152) has the molecular formula C12H12BrNOS and a molecular weight of 298.21 g/mol. Its IUPAC name is 2-(4-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide.

Molecular Properties

Compound Name2-(4-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
PubChem CID2859152
Molecular FormulaC12H12BrNOS
Molecular Weight298.21 g/mol
Exact Mass296.98
IUPAC Name2-(4-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
SMILESCc1cc[n+](CC(=O)c2cccs2)cc1.[Br-]
InChIInChI=1S/C12H12NOS.BrH/c1-10-4-6-13(7-5-10)9-11(14)12-3-2-8-15-12;/h2-8H,9H2,1H3;1H/q+1;/p-1
InChIKeyXCQYOFYIZOJBLK-UHFFFAOYSA-M
XLogP-0.77
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The IUPAC name of 2-(4-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide (CID 2859152) is 2-(4-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide.
What is the SMILES notation for 2-(4-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The canonical SMILES for 2-(4-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide is Cc1cc[n+](CC(=O)c2cccs2)cc1.[Br-].
What is the InChIKey of 2-(4-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The InChIKey is XCQYOFYIZOJBLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12NOS.BrH/c1-10-4-6-13(7-5-10)9-11(14)12-3-2-8-15-12;/h2-8H,9H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide?
2-(4-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide has a molecular weight of 298.21 g/mol, XLogP of -0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide is sourced from PubChem (CID 2859152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).