2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

C14H11F3N2O2S — CID 2341616

IUPAC2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H11F3N2O2S/c15-14(16,17)10-5-1-2-6-11(10)18-12(20)9-22-13-7-3-4-8-19(13)21/h1-8H,9H2,(H,18,20)
InChIKeyZUSSVVRICGQNHH-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.07
Rot. Bonds4

About 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 2341616) has the molecular formula C14H11F3N2O2S and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID2341616
Molecular FormulaC14H11F3N2O2S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H11F3N2O2S/c15-14(16,17)10-5-1-2-6-11(10)18-12(20)9-22-13-7-3-4-8-19(13)21/h1-8H,9H2,(H,18,20)
InChIKeyZUSSVVRICGQNHH-UHFFFAOYSA-N
XLogP3.07
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
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

2-[(4-Nitrobenzyl)sulfanyl]pyridine
CID 677063
2-Benzylsulfanyl-1-oxidopyridin-1-ium
CID 501066
N-(4-fluoro-3-nitrophenyl)-2-(pyridin-2-ylthio)acetamide
CID 2059919
2-phenylthio-N-(3-pyridylmethyl)acetamide
CID 800469
ST4014630
CID 684061
1-(2,3-Dihydroindol-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 892299
2-[(3-Nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium
CID 2092437
N-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341253
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 2341319
N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide
CID 2342406
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2342408
N-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413718

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (CID 2341616) is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1cccc[n+]1[O-])Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZUSSVVRICGQNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2S/c15-14(16,17)10-5-1-2-6-11(10)18-12(20)9-22-13-7-3-4-8-19(13)21/h1-8H,9H2,(H,18,20).
What are the key properties of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 328.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2341616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).