chempirical

3,5-Bis(trifluoromethyl)benzenethiol

C8H4F6SCAS 130783-02-7246.17 g/mol

Open in Covalent MOL file
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Alkyl halideThiol

Properties

Molecular formula
C8H4F6S
Molar mass
246.17 g/mol
Exact mass
245.9938 Da
logP
4.01Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Identifiers

CAS number
130783-02-7
SMILES
C1=C(C=C(C=C1C(F)(F)F)S)C(F)(F)F
InChIKey
KCAQWPZIMLLEAF-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F6S/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H

Weigh it out

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

Work with 3,5-Bis(trifluoromethyl)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

Tris[3,5-bis(trifluoromethyl)phenyl]phosphine175136-62-650 % similar 1-Bromo-3,5-bis(trifluoromethyl)benzene328-70-150 % similar 1-Chloro-3,5-bis(trifluoromethyl)benzene328-72-350 % similar 1-Iodo-3,5-bis(trifluoromethyl)benzene328-73-450 % similar 3,5-Bis(trifluoromethyl)benzenamine328-74-550 % similar 3,5-Bis(trifluoromethyl)phenol349-58-650 % similar 3,5-Bis(trifluoromethyl)benzene402-31-348 % similar [3,5-Bis(trifluoromethyl)phenyl]hydrazine886-35-146 % similar

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

Elsewhere

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