1-(2,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C13H9Cl2NO2S — CID 2413701

IUPAC1-(2,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H9Cl2NO2S/c14-9-4-5-11(15)10(7-9)12(17)8-19-13-3-1-2-6-16(13)18/h1-7H,8H2
InChIKeyHUIHHEDROAMPLV-UHFFFAOYSA-N
MW314.19 g/mol
LogP3.60
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-(2,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 2413701) has the molecular formula C13H9Cl2NO2S and a molecular weight of 314.19 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID2413701
Molecular FormulaC13H9Cl2NO2S
Molecular Weight314.19 g/mol
Exact Mass312.97
IUPAC Name1-(2,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H9Cl2NO2S/c14-9-4-5-11(15)10(7-9)12(17)8-19-13-3-1-2-6-16(13)18/h1-7H,8H2
InChIKeyHUIHHEDROAMPLV-UHFFFAOYSA-N
XLogP3.60
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 53.60
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-(4-Chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2341267
1-(4-Fluorophenyl)-2-(2-pyridinylthio)ethanone
CID 868034
2,4-dichloro-N-[2-(2-pyridinylthio)ethyl]benzamide
CID 2284724
2-[(1-Oxido-2-pyridin-1-iumyl)thio]-1-(4-phenylphenyl)ethanone
CID 2375394
1-Phenyl-3-(2-pyridinylsulfanyl)-1-propanone
CID 3847697
(2-Chlorophenyl)-[3-(2-chloro-4-pyridinyl)thiophen-2-yl]methanone
CID 145992591
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-(2-Fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2424793
(2E)-1-(4-chlorophenyl)-3-[5-(trifluoromethyl)(2-pyridylthio)]prop-2-en-1-one
CID 5716634
2-[1-(2,5-Dichlorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium
CID 12857699

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-(2,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 2413701) is 1-(2,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-(2,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is O=C(CSc1cccc[n+]1[O-])c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is HUIHHEDROAMPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO2S/c14-9-4-5-11(15)10(7-9)12(17)8-19-13-3-1-2-6-16(13)18/h1-7H,8H2.
What are the key properties of 1-(2,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-(2,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 314.19 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 2413701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).