chempirical

Ethoxycarbonyl isothiocyanate

C4H5NO2SCAS 16182-04-0131.15 g/mol

Open in Covalent MOL file
OONS
Isothiocyanate

Properties

Molecular formula
C4H5NO2S
Molar mass
131.15 g/mol
Exact mass
131.0041 Da
Boiling point
56 °C (at 18 Torr)
logP
1.25Crippen estimate
Polar surface area
38.7 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
16182-04-0
SMILES
CCOC(=O)N=C=S
InChIKey
BDTDECDAHYOJRO-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO2S/c1-2-7-4(6)5-3-8/h2H2,1H3

Weigh it out

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

Names and synonyms

11 names
  • Carbon(isothiocyanatidic) acid, ethyl ester
  • Carbonic acid, monoanhydride with isothiocyanic acid, ethyl ester
  • Carbonic acid, ethyl ester, anhydride with isothiocyanic acid
  • Ethyl isothiocyanatoformate
  • Carbethoxyisothiocyanate
  • Carbonic acid ethyl ester isothiocyanate
  • Ethoxycarbonyl mustard oil
  • NSC 158480
  • Ethyl isothiocyanatocarbonate
  • Ethyl carbonisothiocyanatidate
  • O-Ethyl carbonisothiocyanatidate

Work with Ethoxycarbonyl isothiocyanate

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

Diethyl azodicarboxylate1972-28-758 % similar Ethyl 2-isothiocyanatoacetate24066-82-853 % similar Ethyl 4-isothiocyanatobenzoate1205-06-744 % similar Ethyl N-(2-cyanoacetyl)carbamate6629-04-542 % similar Diethyl acetylenedicarboxylate762-21-041 % similar Diethyl carbonate105-58-841 % similar Diethyl malonate105-53-338 % similar Ethyl acetate141-78-638 % similar

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

Same formula

4H-1,4-Thiazine 1,1-dioxide40263-61-4

Elsewhere

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