chempirical

3-(Trifluoromethyl)pyridine-2-thiol

C6H4F3NSCAS 104040-74-6179.16 g/mol

Open in Covalent MOL file
NHSFFF
Alkyl halide

Properties

Molecular formula
C6H4F3NS
Molar mass
179.16 g/mol
Exact mass
179.0017 Da
logP
2.76Crippen estimate
Polar surface area
15.8 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Identifiers

CAS number
104040-74-6
SMILES
C1=CNC(=S)C(=C1)C(F)(F)F
InChIKey
ACGSRAAAQJSWLC-UHFFFAOYSA-N
InChI
InChI=1S/C6H4F3NS/c7-6(8,9)4-2-1-3-10-5(4)11/h1-3H,(H,10,11)

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Names and synonyms

1 names
  • 3-(Trifluoromethyl)pyridine-2(1H)-thione

Work with 3-(Trifluoromethyl)pyridine-2-thiol

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

1,2-Bis(trifluoromethyl)benzene433-95-446 % similar 4-(Trifluoromethyl)-1H-indole128562-95-844 % similar 2-Bromo-1,3-bis(trifluoromethyl)benzene118527-30-339 % similar 1-Bromo-2-(trifluoromethyl)benzene392-83-639 % similar 2-Fluorobenzotrifluoride392-85-839 % similar 2-(Trifluoromethyl)benzenethiol13333-97-638 % similar 1-Methyl-2-(trifluoromethyl)benzene13630-19-838 % similar 1-Iodo-2-(trifluoromethyl)benzene444-29-138 % similar

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

Elsewhere

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