3,3-Bis(methylthio)-2-[3-(trifluoromethyl)benzoyl]acrylonitrile

C₁₃H₁₀F₃NOS₂CAS 116492-97-8317.34 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ketone Nitrile Sulfide

Properties

Molecular formula: C₁₃H₁₀F₃NOS₂
Molar mass: 317.34 g/mol
Exact mass: 317.0156 Da
logP: 4.35Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

116492-97-8

SMILES

CSC(=C(C#N)C(=O)C1=CC(=CC=C1)C(F)(F)F)SC

InChIKey

AWHHDJOLSFGHQP-UHFFFAOYSA-N

InChI

InChI=1S/C13H10F3NOS2/c1-19-12(20-2)10(7-17)11(18)8-4-3-5-9(6-8)13(14,15)16/h3-6H,1-2H3

Weigh it out

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

Names and synonyms

1 names

3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile

Work with 3,3-Bis(methylthio)-2-[3-(trifluoromethyl)benzoyl]acrylonitrile

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

Ethyl 3-(trifluoromethyl)benzoate76783-59-047 % similar 3′-(Trifluoromethyl)acetophenone349-76-847 % similar 3-(Trifluoromethyl)benzophenone728-81-447 % similar 3-(Trifluoromethyl)benzoyl fluoride328-99-445 % similar 3-(Trifluoromethyl)benzoyl chloride2251-65-244 % similar 3-(Trifluoromethyl)benzoic acid454-92-244 % similar 2-Bromo-1-[3-(trifluoromethyl)phenyl]ethanone2003-10-341 % similar Sodium 3-trifluoromethylbenzoate69226-41-141 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook