chempirical

2-(Phenylthio)-5-(trifluoromethyl)benzonitrile

C14H8F3NSCAS 52548-95-5279.28 g/mol

Open in Covalent MOL file
SFFFN
Alkyl halideNitrileSulfide

Properties

Molecular formula
C14H8F3NS
Molar mass
279.28 g/mol
Exact mass
279.0330 Da
logP
4.73Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

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

Identifiers

CAS number
52548-95-5
SMILES
C1=CC=C(C=C1)SC2=C(C=C(C=C2)C(F)(F)F)C#N
InChIKey
GLHKBIKSXBHAAO-UHFFFAOYSA-N
InChI
InChI=1S/C14H8F3NS/c15-14(16,17)11-6-7-13(10(8-11)9-18)19-12-4-2-1-3-5-12/h1-8H

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Names and synonyms

1 names
  • 2-Cyano-4-(trifluoromethyl)diphenylsulfide

Work with 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile

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

2,5-Bis(trifluoromethyl)benzonitrile51012-27-255 % similar 3-Cyano-4-fluorobenzotrifluoride4088-84-054 % similar 1-(Phenylsulfanyl)-4-(trifluoromethyl)benzene53451-90-453 % similar 2-Bromo-5-(trifluoromethyl)benzonitrile1483-55-253 % similar 2-Chloro-5-(trifluoromethyl)benzonitrile328-87-053 % similar 2,4-Bis(trifluoromethyl)benzonitrile177952-38-451 % similar 2-Fluoro-4-(trifluoromethyl)benzonitrile146070-34-050 % similar 2-Methoxy-5-(trifluoromethyl)benzonitrile34636-92-549 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook