1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanone

C13H10N2O3S — CID 614998

IUPAC1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O3S/c1-9(16)10-5-6-12(11(8-10)15(17)18)19-13-4-2-3-7-14-13/h2-8H,1H3
InChIKeyFCOYEURPIOTRFX-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.34
Rot. Bonds4

About 1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanone

1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanone (PubChem CID 614998) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanone
PubChem CID614998
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O3S/c1-9(16)10-5-6-12(11(8-10)15(17)18)19-13-4-2-3-7-14-13/h2-8H,1H3
InChIKeyFCOYEURPIOTRFX-UHFFFAOYSA-N
XLogP3.34
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.34
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

Methyl 3-nitro-4-(pyridin-2-ylthio)benzoate
CID 726084
1-Phenyl-3-(2-pyridinylsulfanyl)-1-propanone
CID 3847697
3-Nitro-4-(2-pyridylthio)benzoic acid
CID 703457
Cambridge id 6981922
CID 1270429
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
5-Nitro-2-(2-pyridylthio)benzaldehyde
CID 2737089
3-[3-Nitro-4-(2-pyridylthio)phenyl]acrylic acid
CID 2801644
3-Nitro-4-(pyridin-2-ylthio)cinammic acid
CID 5713133
1-(2-Fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2424793
1-(3-Nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 2744398
1-(3-Nitrophenyl)-3-(pyridin-2-yl)prop-2-en-1-one
CID 44591969

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanone (CID 614998) is 1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanone is CC(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanone?
The InChIKey is FCOYEURPIOTRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c1-9(16)10-5-6-12(11(8-10)15(17)18)19-13-4-2-3-7-14-13/h2-8H,1H3.
What are the key properties of 1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanone?
1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanone has a molecular weight of 274.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 614998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).