2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone

C11H9NO2S2 — CID 2342471

IUPAC2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1cccs1
InChIInChI=1S/C11H9NO2S2/c13-9(10-4-3-7-15-10)8-16-11-5-1-2-6-12(11)14/h1-7H,8H2
InChIKeyKDLBHYZYBRRTQU-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.36
Rot. Bonds4

About 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone (PubChem CID 2342471) has the molecular formula C11H9NO2S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone
PubChem CID2342471
Molecular FormulaC11H9NO2S2
Molecular Weight251.33 g/mol
Exact Mass251.01
IUPAC Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1cccs1
InChIInChI=1S/C11H9NO2S2/c13-9(10-4-3-7-15-10)8-16-11-5-1-2-6-12(11)14/h1-7H,8H2
InChIKeyKDLBHYZYBRRTQU-UHFFFAOYSA-N
XLogP2.36
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.36
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

N-hydroxy-5-(pyridin-2-yl)thiophene-2-carboxamide
CID 10242569
1-(5-Chlorothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2342289
4-Dimethylamino-1-(2-oxo-2-thiophen-2-yl-ethyl)-pyridinium
CID 24746845
(E)-1-Pyridin-2-yl-3-thiophen-2-yl-propenone
CID 6244095
2-({3-[(1-Oxido-2-pyridiniumyl)sulfanyl]-2-oxopropyl}sulfanyl)-1-pyridiniumolate
CID 3778038
3-Bromo-1-(2-oxo-2-thiophen-2-yl-ethyl)-pyridinium
CID 24747037
1-(5-(Pyridin-3-yl)thiophen-2-yl)ethan-1-one
CID 15778480
1-(4-(3-Pyridinyl)-2-thienyl)ethanone
CID 604714
1-(Pyridin-4-yl)-3-(thiophen-2-yl)propane-1,3-dione
CID 238435
1-(Pyridin-3-yl)-3-(thiophen-3-yl)prop-2-en-1-one
CID 7946378
1-(4-Fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one
CID 8891064
(E)-1-Pyridin-2-yl-3-thiophen-3-yl-propenone
CID 11535860

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone?
The IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone (CID 2342471) is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone is O=C(CSc1cccc[n+]1[O-])c1cccs1.
What is the InChIKey of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone?
The InChIKey is KDLBHYZYBRRTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S2/c13-9(10-4-3-7-15-10)8-16-11-5-1-2-6-12(11)14/h1-7H,8H2.
What are the key properties of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone?
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone has a molecular weight of 251.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone is sourced from PubChem (CID 2342471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).