chempirical

Ethyl isothiocyanate

C3H5NSCAS 542-85-887.14 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C3H5NS
Molar mass
87.14 g/mol
Exact mass
87.0143 Da
Melting point
−5.9 °C
Boiling point
131.5 °C
logP
1.11Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
542-85-8
SMILES
CCN=C=S
InChIKey
HBNYJWAFDZLWRS-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3

Weigh it out

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

Names and synonyms

7 names
  • Ethane, isothiocyanato-
  • Isothiocyanic acid, ethyl ester
  • Isothiocyanatoethane
  • Ethyl mustard oil
  • NSC 84212
  • Ethyl thioisocyanate
  • 1-Isothiocyanatoethane

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

Similar compounds

Propyl isothiocyanate628-30-852 % similar Butyl isothiocyanate592-82-548 % similar Pentyl isothiocyanate629-12-946 % similar 1,4-Diisothiocyanatobutane4430-51-745 % similar Dodecyl isothiocyanate1072-32-844 % similar 1-Isothiocyanatooctadecane2877-26-144 % similar Hexyl isothiocyanate4404-45-944 % similar Heptyl isothiocyanate4426-83-944 % similar

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

Same formula

2-(Methylthio)acetonitrile35120-10-6 Ethyl thiocyanate542-90-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook