2-(Cyclohexylthio)-5-nitrobenzaldehyde

C13H15NO3SCAS 175278-46-3265.33 g/mol

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ON+OO−S
AldehydeNitroSulfide

Properties

Molecular formula
C13H15NO3S
Molar mass
265.33 g/mol
Exact mass
265.0773 Da
logP
3.83Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
175278-46-3
SMILES
O=Cc1cc([N+](=O)[O-])ccc1SC1CCCCC1
InChIKey
KKPVOEAECFNQNB-UHFFFAOYSA-N
InChI
InChI=1S/C13H15NO3S/c15-9-10-8-11(14(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h6-9,12H,1-5H2

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Names and synonyms

5 names
  • Benzaldehyde, 2-(cyclohexylthio)-5-nitro-
  • 6-Cyclohexylthio-3-nitrobenzaldehyde
  • 2-Cyclohexylsulfanyl-5-nitrobenzaldehyde
  • 2-(Cyclohexylsulfanyl)-5-nitrobenzaldehyde
  • 2-(Cyclohexylsulfanyl)-5-nitrobenzenecarbaldehyde

Work with 2-(Cyclohexylthio)-5-nitrobenzaldehyde

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-(Benzylthio)-5-nitrobenzaldehyde175278-43-056 % similar 2-Methyl-5-nitrobenzaldehyde16634-91-650 % similar 2-Fluoro-5-nitrobenzaldehyde27996-87-850 % similar 2-Chloro-5-nitrobenzaldehyde6361-21-350 % similar 5-Nitrosalicylaldehyde97-51-850 % similar 2,4-Dinitrobenzaldehyde528-75-649 % similar 2-Hydroxy-4-nitrobenzaldehyde2460-58-448 % similar 2-Fluoro-4-nitrobenzaldehyde157701-72-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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