1-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

C14H9F3N2O3S — CID 2744398

IUPAC1-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9F3N2O3S/c15-14(16,17)10-4-5-13(18-7-10)23-8-12(20)9-2-1-3-11(6-9)19(21)22/h1-7H,8H2
InChIKeyAAXFXRKTASOYPL-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.98
Rot. Bonds5

About 1-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

1-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 2744398) has the molecular formula C14H9F3N2O3S and a molecular weight of 342.30 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID2744398
Molecular FormulaC14H9F3N2O3S
Molecular Weight342.30 g/mol
Exact Mass342.03
IUPAC Name1-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9F3N2O3S/c15-14(16,17)10-4-5-13(18-7-10)23-8-12(20)9-2-1-3-11(6-9)19(21)22/h1-7H,8H2
InChIKeyAAXFXRKTASOYPL-UHFFFAOYSA-N
XLogP3.98
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-3-{[5-(trifluoromethyl)-2-pyridyl]thio}prop-2-en-1-one
CID 5375721
1-[3-Nitro-4-(2-pyridylthio)phenyl]ethan-1-one
CID 614998
2-[(3-Nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium
CID 2092437
5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide
CID 2807262
2-(Pyridin-2-ylsulfanyl)-1-p-tolyl-ethanone
CID 650306
1-(4-Fluorophenyl)-2-(2-pyridinylthio)ethanone
CID 868034
2-[2-[2-(4-Nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 2276231
2-[(1-Oxido-2-pyridin-1-iumyl)thio]-1-(4-phenylphenyl)ethanone
CID 2375394
1-Phenyl-3-(2-pyridinylsulfanyl)-1-propanone
CID 3847697
2-{[Phenyl({[3-(trifluoromethyl)phenyl]carbamoyl})methyl]sulfanyl}pyridin-1-ium-1-olate
CID 3533527
1-(4-Fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one
CID 8891064
1-(3-Nitro-4-pyridin-4-ylsulfanylphenyl)ethanone
CID 80053866

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 2744398) is 1-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is O=C(CSc1ccc(C(F)(F)F)cn1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is AAXFXRKTASOYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O3S/c15-14(16,17)10-4-5-13(18-7-10)23-8-12(20)9-2-1-3-11(6-9)19(21)22/h1-7H,8H2.
What are the key properties of 1-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 342.30 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 2744398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).