chempirical

S-Ethyl trifluorothioacetate

C4H5F3OSCAS 383-64-2158.14 g/mol

Open in Covalent MOL file
SOFFF
Alkyl halideSulfide

Properties

Molecular formula
C4H5F3OS
Molar mass
158.14 g/mol
Exact mass
158.0013 Da
Density
1.2338 g/mL (at 425.5 °C)
logP
1.83Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
383-64-2
SMILES
CCSC(=O)C(F)(F)F
InChIKey
VGGUKFAVHPGNBF-UHFFFAOYSA-N
InChI
InChI=1S/C4H5F3OS/c1-2-9-3(8)4(5,6)7/h2H2,1H3

Weigh it out

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

Names and synonyms

7 names
  • Ethanethioic acid, 2,2,2-trifluoro-, S-ethyl ester
  • Acetic acid, trifluorothio-, S-ethyl ester
  • Ethanethioic acid, trifluoro-, S-ethyl ester
  • Trifluoroethanethioic acid S-ethyl ester
  • S-Ethyl thiotrifluoroacetate
  • NSC 88936
  • 1-(Ethylsulfanyl)-2,2,2-trifluoroethan-1-one

Work with S-Ethyl trifluorothioacetate

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 chlorothioformate2941-64-241 % similar S-Ethyl thioacetate625-60-541 % similar S-Ethyl propanethioate2432-42-039 % similar Ethyl 3,3,3-trifluoro-2-oxopropanoate13081-18-036 % similar Ethyl trifluoroacetate383-63-135 % similar 3-Bromo-1,1,1-trifluoro-2-propanone431-35-634 % similar Hexafluoroacetylacetone1522-22-133 % similar Molinate2212-67-133 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook