1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone

C13H15N2O2S+ — CID 2054458

IUPAC1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2[nH]cc[n+]2C)cc1
InChIInChI=1S/C13H14N2O2S/c1-15-8-7-14-13(15)18-9-12(16)10-3-5-11(17-2)6-4-10/h3-8H,9H2,1-2H3/p+1
InChIKeyUZPBESRMSVKTTP-UHFFFAOYSA-O
MW263.34 g/mol
LogP1.82
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone

1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone (PubChem CID 2054458) has the molecular formula C13H15N2O2S+ and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone
PubChem CID2054458
Molecular FormulaC13H15N2O2S+
Molecular Weight263.34 g/mol
Exact Mass263.08
IUPAC Name1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2[nH]cc[n+]2C)cc1
InChIInChI=1S/C13H14N2O2S/c1-15-8-7-14-13(15)18-9-12(16)10-3-5-11(17-2)6-4-10/h3-8H,9H2,1-2H3/p+1
InChIKeyUZPBESRMSVKTTP-UHFFFAOYSA-O
XLogP1.82
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone (CID 2054458) is 1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2[nH]cc[n+]2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone?
The InChIKey is UZPBESRMSVKTTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N2O2S/c1-15-8-7-14-13(15)18-9-12(16)10-3-5-11(17-2)6-4-10/h3-8H,9H2,1-2H3/p+1.
What are the key properties of 1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone?
1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone has a molecular weight of 263.34 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2054458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).