chempirical

1-Isothiocyanato-2-methoxyethane

C4H7NOSCAS 38663-85-3117.17 g/mol

Open in Covalent MOL file
ONS
EtherIsothiocyanate

Properties

Molecular formula
C4H7NOS
Molar mass
117.17 g/mol
Exact mass
117.0248 Da
Boiling point
88.5–92 °C (at 23.5 Torr)
logP
0.74Crippen estimate
Polar surface area
21.6 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
38663-85-3
SMILES
COCCN=C=S
InChIKey
HTSAVXAFEVUJQE-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NOS/c1-6-3-2-5-4-7/h2-3H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • Ethane, 1-isothiocyanato-2-methoxy-
  • Isothiocyanic acid, 2-methoxyethyl ester
  • 2-Methoxyethyl isothiocyanate
  • 1-Isothiocyanato-2-(methyloxy)ethane
  • 2-Isothiocyanatoethyl methyl ether

Work with 1-Isothiocyanato-2-methoxyethane

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

Propyl isothiocyanate628-30-848 % similar 1,4-Diisothiocyanatobutane4430-51-748 % similar 3-Methylthiopropyl isothiocyanate505-79-345 % similar Butyl isothiocyanate592-82-544 % similar Pentyl isothiocyanate629-12-943 % similar Dodecyl isothiocyanate1072-32-841 % similar 1-Isothiocyanatooctadecane2877-26-141 % similar Hexyl isothiocyanate4404-45-941 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook