1-(5-chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C11H8ClNO2S2 — CID 2342289

IUPAC1-(5-chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1ccc(Cl)s1
InChIInChI=1S/C11H8ClNO2S2/c12-10-5-4-9(17-10)8(14)7-16-11-3-1-2-6-13(11)15/h1-6H,7H2
InChIKeyNINRKDLEFYXXED-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.01
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-(5-chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 2342289) has the molecular formula C11H8ClNO2S2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID2342289
Molecular FormulaC11H8ClNO2S2
Molecular Weight285.78 g/mol
Exact Mass284.97
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1ccc(Cl)s1
InChIInChI=1S/C11H8ClNO2S2/c12-10-5-4-9(17-10)8(14)7-16-11-3-1-2-6-13(11)15/h1-6H,7H2
InChIKeyNINRKDLEFYXXED-UHFFFAOYSA-N
XLogP3.01
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
2-(5-Chloro-3-pyridinyl)-1-thiophen-2-ylethanone
CID 44445980
2-(1-Oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone
CID 2342471
1-(5-((3,5-Dichloropyridin-4-yl)thio)-4-nitrothiophen-2-yl)ethanone
CID 46932056
2-Chloro-5-(2-thenoyl)pyridine
CID 335095
(E)-1-(6-chloro-3-pyridinyl)-3-thiophen-2-ylprop-2-en-1-one
CID 156014379
1-[2-Oxo-2-(thiophen-2-yl)ethyl]pyridin-1-ium iodide
CID 2767446
2-((2-(5-((3-Chloro-5-(trifluoromethyl)-2-pyridinyl)methyl)-2-thienyl)-2-oxoethyl)sulfanyl)-1-pyridiniumolate
CID 1484318
(E)-3-(6-chloro-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one
CID 156010024
1-(2,5-Dichlorothiophen-3-yl)-2-pyridin-2-ylsulfanylethanone
CID 2805500
(5-Chlorothiophen-2-yl)(4-((pyridin-2-ylthio)methyl)piperidin-1-yl)methanone
CID 71800720
2-Pyridyl-1-(2-thienyl)ethan-1-one
CID 411984

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 2342289) is 1-(5-chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is O=C(CSc1cccc[n+]1[O-])c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is NINRKDLEFYXXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S2/c12-10-5-4-9(17-10)8(14)7-16-11-3-1-2-6-13(11)15/h1-6H,7H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-(5-chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 285.78 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 2342289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).