1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone

C19H16NOS+ — CID 139730978

IUPAC1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone
SMILESO=C(C[n+]1ccccc1-c1ccccc1S)c1ccccc1
InChIInChI=1S/C19H15NOS/c21-18(15-8-2-1-3-9-15)14-20-13-7-6-11-17(20)16-10-4-5-12-19(16)22/h1-13H,14H2/p+1
InChIKeyUSEGISDAZCQCFX-UHFFFAOYSA-O
MW306.41 g/mol
LogP3.81
Rot. Bonds4

About 1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone

1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone (PubChem CID 139730978) has the molecular formula C19H16NOS+ and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone
PubChem CID139730978
Molecular FormulaC19H16NOS+
Molecular Weight306.41 g/mol
Exact Mass306.09
IUPAC Name1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone
SMILESO=C(C[n+]1ccccc1-c1ccccc1S)c1ccccc1
InChIInChI=1S/C19H15NOS/c21-18(15-8-2-1-3-9-15)14-20-13-7-6-11-17(20)16-10-4-5-12-19(16)22/h1-13H,14H2/p+1
InChIKeyUSEGISDAZCQCFX-UHFFFAOYSA-O
XLogP3.81
TPSA20.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-hydroxyphenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731334
1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone
CID 3566385
1-phenyl-2-[2-(2-sulfanylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737061
2-(2-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
1-phenyl-2-(2-propylpyridin-1-ium-1-yl)ethanone
CID 3259639
2-[2-(2,3-dimethylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732579
1-phenacylpyridin-1-ium-2-carboxamide
CID 26612065
2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731698
2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731365
2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
CID 5137291
2-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)-1-phenylethanone
CID 12578832

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone?
The IUPAC name of 1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone (CID 139730978) is 1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone is O=C(C[n+]1ccccc1-c1ccccc1S)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone?
The InChIKey is USEGISDAZCQCFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15NOS/c21-18(15-8-2-1-3-9-15)14-20-13-7-6-11-17(20)16-10-4-5-12-19(16)22/h1-13H,14H2/p+1.
What are the key properties of 1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone?
1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone has a molecular weight of 306.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone is sourced from PubChem (CID 139730978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).