1-(2-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C13H10BrNO2S — CID 2434031

IUPAC1-(2-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1ccccc1Br
InChIInChI=1S/C13H10BrNO2S/c14-11-6-2-1-5-10(11)12(16)9-18-13-7-3-4-8-15(13)17/h1-8H,9H2
InChIKeyPCBBCJGNGYAGHL-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.06
Rot. Bonds4

About 1-(2-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-(2-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 2434031) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID2434031
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Name1-(2-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1ccccc1Br
InChIInChI=1S/C13H10BrNO2S/c14-11-6-2-1-5-10(11)12(16)9-18-13-7-3-4-8-15(13)17/h1-8H,9H2
InChIKeyPCBBCJGNGYAGHL-UHFFFAOYSA-N
XLogP3.06
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-3-{[5-(trifluoromethyl)-2-pyridyl]thio}prop-2-en-1-one
CID 5375721
1-(4-Chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2341267
2-(Pyridin-2-ylsulfanyl)-1-p-tolyl-ethanone
CID 650306
2-{[2-(4-Bromophenyl)-2-oxoethyl]sulfanyl}-4-methylpyridine-3-carbonitrile
CID 854216
1-(4-Fluorophenyl)-2-(2-pyridinylthio)ethanone
CID 868034
2-[(1-Oxido-2-pyridin-1-iumyl)thio]-1-(4-phenylphenyl)ethanone
CID 2375394
1-Phenyl-3-(2-pyridinylsulfanyl)-1-propanone
CID 3847697
1-(4-Fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one
CID 8891064
(2E)-1-phenyl-3-(2-pyridylthio)prop-2-en-1-one
CID 5716604
Ethanone, 1-phenyl-2-(2-pyridinylthio)-, hydrobromide
CID 201062
1-Phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one
CID 609220
1-(2-Fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2424793

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-(2-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 2434031) is 1-(2-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is O=C(CSc1cccc[n+]1[O-])c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is PCBBCJGNGYAGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c14-11-6-2-1-5-10(11)12(16)9-18-13-7-3-4-8-15(13)17/h1-8H,9H2.
What are the key properties of 1-(2-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-(2-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 324.20 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 2434031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).