chempirical

3-(Trifluoromethyl)benzyl mercaptan

C8H7F3SCAS 25697-55-6192.20 g/mol

Open in Covalent MOL file
FFFSH
Alkyl halideThiol

Properties

Molecular formula
C8H7F3S
Molar mass
192.20 g/mol
Exact mass
192.0221 Da
logP
3.14Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

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
25697-55-6
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CS
InChIKey
CQIQWIMXCPTQPJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F3S/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2

Weigh it out

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

Work with 3-(Trifluoromethyl)benzyl mercaptan

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

3,3'-Bis(trifluoromethyl)diphenylmethane86845-35-468 % similar 3-(Trifluoromethyl)benzylamine2740-83-261 % similar 3-(Trifluoromethyl)benzenemethanol349-75-761 % similar 3-(Trifluoromethyl)benzyl bromide402-23-361 % similar 3-(Trifluoromethyl)benzyl chloride705-29-361 % similar 3,5-Bis(trifluoromethyl)benzene402-31-358 % similar 1,3-Benzenedimethanethiol41563-69-358 % similar 2-(3-Trifluoromethylphenyl)ethylamine52516-30-058 % similar

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

Same formula

Benzyl trifluoromethyl sulfide351-60-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook