chempirical

Propyl isothiocyanate

C4H7NSCAS 628-30-8101.17 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C4H7NS
Molar mass
101.17 g/mol
Exact mass
101.0299 Da
Boiling point
153 °C
logP
1.50Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
628-30-8
SMILES
CCCN=C=S
InChIKey
KKASGUHLXWAKEZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3

Weigh it out

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

Names and synonyms

4 names
  • Propane, 1-isothiocyanato-
  • Isothiocyanic acid, propyl ester
  • 1-Isothiocyanatopropane
  • n-Propyl isothiocyanate

Work with Propyl 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

Butyl isothiocyanate592-82-571 % similar Pentyl isothiocyanate629-12-968 % similar Dodecyl isothiocyanate1072-32-865 % similar 1-Isothiocyanatooctadecane2877-26-165 % similar Hexyl isothiocyanate4404-45-965 % similar Heptyl isothiocyanate4426-83-965 % similar 1-Isothiocyanatooctane4430-45-965 % similar 1,4-Diisothiocyanatobutane4430-51-755 % similar

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

Same formula

Isopropyl isothiocyanate2253-73-8 2-Methyl-2-thiazoline2346-00-1 Isopropyl thiocyanate625-59-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook