chempirical

3-Methoxypropyl isothiocyanate

C5H9NOSCAS 17702-11-3131.19 g/mol

Open in Covalent MOL file
ONS
EtherIsothiocyanate

Properties

Molecular formula
C5H9NOS
Molar mass
131.19 g/mol
Exact mass
131.0405 Da
logP
1.13Crippen estimate
Polar surface area
21.6 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
17702-11-3
SMILES
COCCCN=C=S
InChIKey
UKVFWFDXYBLOLU-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NOS/c1-7-4-2-3-6-5-8/h2-4H2,1H3

Weigh it out

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

Work with 3-Methoxypropyl 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

1-Isothiocyanato-2-methoxyethane38663-85-375 % similar 1,4-Diisothiocyanatobutane4430-51-757 % similar Butyl isothiocyanate592-82-552 % similar Pentyl isothiocyanate629-12-950 % similar Dodecyl isothiocyanate1072-32-848 % similar 1-Isothiocyanatooctadecane2877-26-148 % similar Tetradecyl isothiocyanate3224-48-448 % similar Hexyl isothiocyanate4404-45-948 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook