3-(Trifluoromethyl)pyridine-2-thiol

C₆H₄F₃NSCAS 104040-74-6179.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₄F₃NS
Molar mass: 179.16 g/mol
Exact mass: 179.0017 Da
logP: 2.76Crippen estimate
Polar surface area: 15.8 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed95.1% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, P501

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

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

2-Hydroxy-3-trifluoromethylpyridine22245-83-655 % similar 3-Bromopyridine-2-thiol65938-86-547 % similar 1,2-Bis(trifluoromethyl)benzene433-95-446 % similar 3-Aminopyridine-2-thiol38240-21-045 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Mercapto-5-(trifluoromethyl)pyridine76041-72-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook