2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone

C12H12NOS+ — CID 22220741

IUPAC2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone
SMILESCc1scc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C12H12NOS/c1-10-13(7-8-15-10)9-12(14)11-5-3-2-4-6-11/h2-8H,9H2,1H3/q+1
InChIKeyIENSUTSPBXCKOJ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.23
Rot. Bonds3

About 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone

2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone (PubChem CID 22220741) has the molecular formula C12H12NOS+ and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone
PubChem CID22220741
Molecular FormulaC12H12NOS+
Molecular Weight218.30 g/mol
Exact Mass218.06
IUPAC Name2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone
SMILESCc1scc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C12H12NOS/c1-10-13(7-8-15-10)9-12(14)11-5-3-2-4-6-11/h2-8H,9H2,1H3/q+1
InChIKeyIENSUTSPBXCKOJ-UHFFFAOYSA-N
XLogP2.23
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.23
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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Related Compounds

2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide
CID 87925347
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
CID 5137291
2-(2-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
1-phenyl-2-(2-propylpyridin-1-ium-1-yl)ethanone
CID 3259639
1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride
CID 21079115
2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 15147308
1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone
CID 13412718
1-phenacylpyridin-1-ium-2-carboxamide
CID 26612065
2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731698

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone?
The IUPAC name of 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone (CID 22220741) is 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone is Cc1scc[n+]1CC(=O)c1ccccc1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone?
The InChIKey is IENSUTSPBXCKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12NOS/c1-10-13(7-8-15-10)9-12(14)11-5-3-2-4-6-11/h2-8H,9H2,1H3/q+1.
What are the key properties of 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone?
2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone has a molecular weight of 218.30 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone is sourced from PubChem (CID 22220741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).