1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone

C14H9F2NO3S — CID 104613917

IUPAC1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Sc2cc(F)ccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9F2NO3S/c1-8(18)11-7-10(3-5-13(11)17(19)20)21-14-6-9(15)2-4-12(14)16/h2-7H,1H3
InChIKeyNGJFONRZUBZJTF-UHFFFAOYSA-N
MW309.29 g/mol
LogP4.23
Rot. Bonds4

About 1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone

1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone (PubChem CID 104613917) has the molecular formula C14H9F2NO3S and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone
PubChem CID104613917
Molecular FormulaC14H9F2NO3S
Molecular Weight309.29 g/mol
Exact Mass309.03
IUPAC Name1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Sc2cc(F)ccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9F2NO3S/c1-8(18)11-7-10(3-5-13(11)17(19)20)21-14-6-9(15)2-4-12(14)16/h2-7H,1H3
InChIKeyNGJFONRZUBZJTF-UHFFFAOYSA-N
XLogP4.23
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-(2,5-difluorophenyl)sulfanyl-2-nitroaniline
CID 106752195
1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone
CID 104613928
1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone
CID 104613933
1-[5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104613962
1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 104613924
1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 106923047
1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
CID 104613942
1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone
CID 104613957
3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile
CID 133478494
6-(2,5-difluorophenyl)sulfanyl-5-nitropyridin-2-amine
CID 80884801
1-[2-(5-chloro-2-nitrophenoxy)-5-fluorophenyl]ethanone
CID 62305700
4-(4-fluoro-2-nitrophenyl)sulfanylphenol
CID 54910892

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone (CID 104613917) is 1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone is CC(=O)c1cc(Sc2cc(F)ccc2F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone?
The InChIKey is NGJFONRZUBZJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NO3S/c1-8(18)11-7-10(3-5-13(11)17(19)20)21-14-6-9(15)2-4-12(14)16/h2-7H,1H3.
What are the key properties of 1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone?
1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone has a molecular weight of 309.29 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).