1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C13H10ClNO2S — CID 2341267

IUPAC1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2S/c14-11-6-4-10(5-7-11)12(16)9-18-13-3-1-2-8-15(13)17/h1-8H,9H2
InChIKeyADYJSDPXHLCCER-UHFFFAOYSA-N
MW279.75 g/mol
LogP2.95
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 2341267) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID2341267
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC Name1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2S/c14-11-6-4-10(5-7-11)12(16)9-18-13-3-1-2-8-15(13)17/h1-8H,9H2
InChIKeyADYJSDPXHLCCER-UHFFFAOYSA-N
XLogP2.95
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 2341267) is 1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is O=C(CSc1cccc[n+]1[O-])c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is ADYJSDPXHLCCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c14-11-6-4-10(5-7-11)12(16)9-18-13-3-1-2-8-15(13)17/h1-8H,9H2.
What are the key properties of 1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 279.75 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 2341267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).