chempirical

4-Nitrophenyl phenyl sulfide

C12H9NO2SCAS 952-97-6231.27 g/mol

Open in Covalent MOL file
ON+O−S
NitroSulfide

Properties

Molecular formula
C12H9NO2S
Molar mass
231.27 g/mol
Exact mass
231.0354 Da
Melting point
56 °C
Boiling point
288.2 °C (at 100 Torr)
logP
3.75Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
952-97-6
SMILES
O=[N+]([O-])c1ccc(Sc2ccccc2)cc1
InChIKey
RJCBYBQJVXVVKB-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H

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Names and synonyms

15 names · show all
  • Benzene, 1-nitro-4-(phenylthio)-
  • Sulfide, p-nitrophenyl phenyl
  • 1-Nitro-4-(phenylthio)benzene
  • p-Nitrodiphenyl sulfide
  • p-Nitrophenyl phenyl sulfide
  • 4-Nitrodiphenyl sulfide
  • Phenyl p-nitrophenyl sulfide
  • Phenyl 4-nitrophenyl sulfide
  • 4-(Phenylthio)nitrobenzene
  • 4-Nitro-1-(phenylthio)benzene
  • NSC 87341
  • (4-Nitrophenyl)phenylsulphide
  • (4-Nitrophenyl)(phenyl)sulfane
  • 1-Nitro-4-phenylsulfanyl-benzene
  • 1-Nitro-4-phenylsulfanylbenzene

Work with 4-Nitrophenyl phenyl sulfide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-[(4-Nitrophenyl)thio]benzenamine101-59-768 % similar Nitrobenzene98-95-365 % similar Bis(4-nitrophenyl) disulfide100-32-364 % similar 4-Nitro-1,1′-biphenyl92-93-362 % similar 1,4-Dinitrobenzene100-25-460 % similar 1-Nitro-4-phenoxybenzene620-88-256 % similar 4-Nitrodiphenylamine836-30-656 % similar 4,4′-Dinitro-1,1′-biphenyl1528-74-154 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-(Phenylthio)-3-pyridinecarboxylic acid35620-72-5 2-Nitrophenyl phenyl sulfide4171-83-9

Elsewhere

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