chempirical

5-Nitro-2-[(phenylmethyl)thio]benzaldehyde

C14H11NO3SCAS 175278-43-0273.31 g/mol

Open in Covalent MOL file
ON+OO−S
AldehydeNitroSulfide

Properties

Molecular formula
C14H11NO3S
Molar mass
273.31 g/mol
Exact mass
273.0460 Da
logP
3.70Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5

Identifiers

CAS number
175278-43-0
SMILES
O=Cc1cc([N+](=O)[O-])ccc1SCc1ccccc1
InChIKey
COWMUQNZNYZPLS-UHFFFAOYSA-N
InChI
InChI=1S/C14H11NO3S/c16-9-12-8-13(15(17)18)6-7-14(12)19-10-11-4-2-1-3-5-11/h1-9H,10H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Benzaldehyde, 5-nitro-2-[(phenylmethyl)thio]-
  • 2-Benzylthio-5-nitrobenzaldehyde
  • 2-(Benzylmercapto)-5-nitrobenzaldehyde
  • 2-(Benzylsulfanyl)-5-nitrobenzaldehyde
  • 2-(Benzylsulfanyl)-5-nitrobenzenecarbaldehyde
  • 2-Benzylsulfanyl-5-nitrobenzaldehyde

Work with 5-Nitro-2-[(phenylmethyl)thio]benzaldehyde

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

2-(Cyclohexylthio)-5-nitrobenzaldehyde175278-46-356 % similar 2-Fluoro-5-nitrobenzaldehyde27996-87-850 % similar 2-Chloro-5-nitrobenzaldehyde6361-21-350 % similar 5-Nitrosalicylaldehyde97-51-850 % similar 2-Hydroxy-4-nitrobenzaldehyde2460-58-448 % similar 2-Methoxy-4-nitrobenzaldehyde136507-15-844 % similar (4-Nitrophenyl)methyl thiocyanate13287-49-541 % similar 3,5-Dinitrosalicylaldehyde2460-59-541 % similar

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

Elsewhere

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