chempirical

3-(Trifluoromethoxy)benzenethiol

C7H5F3OSCAS 220239-66-7194.17 g/mol

Open in Covalent MOL file
FFFOSH
Alkyl halideEtherThiol

Properties

Molecular formula
C7H5F3OS
Molar mass
194.17 g/mol
Exact mass
194.0013 Da
logP
2.87Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
220239-66-7
SMILES
FC(F)(F)Oc1cccc(S)c1
InChIKey
GEJGGOYNWFQKKH-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3OS/c8-7(9,10)11-5-2-1-3-6(12)4-5/h1-4,12H

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Names and synonyms

2 names
  • Benzenethiol, 3-(trifluoromethoxy)-
  • 3-(Trifluoromethyloxy)thiophenol

Work with 3-(Trifluoromethoxy)benzenethiol

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

3-(Trifluoromethoxy)fluorobenzene1077-01-662 % similar 3-(Trifluoromethoxy)aniline1535-73-558 % similar 1-Bromo-3-(trifluoromethoxy)benzene2252-44-058 % similar (Trifluoromethoxy)benzene456-55-356 % similar 3-Methoxybenzenethiol15570-12-450 % similar 3-(Trifluoromethoxy)benzoic acid1014-81-949 % similar 2-(3-(Trifluoromethoxy)phenyl)acetonitrile108307-56-849 % similar 1,3-Benzenedithiol626-04-048 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook