Ethyl 2-isothiocyanatoacetate

C₅H₇NO₂SCAS 24066-82-8145.18 g/mol

Open in Covalent MOL file

Ester Isothiocyanate

Properties

Molecular formula: C₅H₇NO₂S
Molar mass: 145.18 g/mol
Exact mass: 145.0197 Da
Density: 1.171 g/mL (at 20 °C)
Boiling point: 215 °C
logP: 0.65Crippen estimate
Polar surface area: 38.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Identifiers

CAS number

24066-82-8

SMILES

CCOC(=O)CN=C=S

InChIKey

IYPSSPPKMLXXRN-UHFFFAOYSA-N

InChI

InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h2-3H2,1H3

Weigh it out

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

Names and synonyms

7 names

Acetic acid, 2-isothiocyanato-, ethyl ester
Acetic acid, isothiocyanato-, ethyl ester
Carbethoxymethyl isothiocyanate
Carboethoxymethyl isothiocyanate
Ethyl isothiocyanatoacetate
Ethoxycarbonylmethyl isothiocyanate
Isothiocyanatoacetic acid ethyl ester

Work with Ethyl 2-isothiocyanatoacetate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl isocyanatoacetate2949-22-665 % similar Ethoxycarbonyl isothiocyanate16182-04-053 % similar Ethyl N-formylglycinate3154-51-649 % similar Ethyl azidoacetate637-81-049 % similar Diethyl malonate105-53-348 % similar Ethyl acetamidoacetate1906-82-747 % similar Ethyl 3-isocyanatopropanoate5100-34-547 % similar Ethyl propionate105-37-347 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook