chempirical

4-(Trifluoromethylthio)phenylacetonitrile

C9H6F3NSCAS 70124-90-2217.21 g/mol

Open in Covalent MOL file
NSFFF
Alkyl halideNitrileSulfide

Properties

Molecular formula
C9H6F3NS
Molar mass
217.21 g/mol
Exact mass
217.0173 Da
logP
3.36Crippen 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
70124-90-2
SMILES
C1=CC(=CC=C1CC#N)SC(F)(F)F
InChIKey
HZIDFDPCOAUCGK-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F3NS/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2

Weigh it out

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

Work with 4-(Trifluoromethylthio)phenylacetonitrile

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

1,4-Benzenediacetonitrile622-75-356 % similar 4-(Trifluoromethylthio)benzylamine128273-56-355 % similar 1-(Bromomethyl)-4-[(trifluoromethyl)thio]benzene21101-63-355 % similar 4-(Trifluoromethyl)benzeneacetonitrile2338-75-255 % similar 4-(Trifluoromethylthio)benzonitrile332-26-355 % similar 2-(4-(Methylthio)phenyl)acetonitrile38746-92-855 % similar 4-((Trifluoromethyl)thio)benzenemethanol56456-52-155 % similar [(Trifluoromethyl)thio]benzene456-56-450 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook