Ethylthiol trifluoroacetate

C₄H₅F₃OSCAS 383-64-2158.14 g/mol

Open in Covalent MOL file

Alkyl halide Sulfide

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 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H225 Highly Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation95.1% of notifiers
H319 Causes serious eye irritation95.1% of notifiers
H335 May cause respiratory irritation95.1% of notifiers

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

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

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

8 names

S-Ethyl trifluorothioacetate
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 Ethylthiol trifluoroacetate

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 1,1,1-Trifluorobutan-2-one381-88-439 % similar Ethyl 3,3,3-trifluoro-2-oxopropanoate13081-18-036 % similar N,N-Diethyl-2,2,2-trifluoroacetamide360-92-935 % similar Ethyl trifluoroacetate383-63-135 % similar 3-Bromo-1,1,1-trifluoro-2-propanone431-35-634 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook