chempirical

Butyl isothiocyanate

C5H9NSCAS 592-82-5115.19 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C5H9NS
Molar mass
115.19 g/mol
Exact mass
115.0456 Da
Density
0.9546 g/mL (at 20 °C)
Melting point
115 °C
Boiling point
168 °C
logP
1.89Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
592-82-5
SMILES
CCCCN=C=S
InChIKey
LIMQQADUEULBSO-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

Weigh it out

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

Names and synonyms

6 names
  • Butane, 1-isothiocyanato-
  • Isothiocyanic acid, butyl ester
  • 1-Isothiocyanatobutane
  • Butyl mustard oil
  • n-Butyl isothiocyanate
  • NSC 194808

Work with Butyl 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

Pentyl isothiocyanate629-12-986 % similar Dodecyl isothiocyanate1072-32-882 % similar 1-Isothiocyanatooctadecane2877-26-182 % similar Hexyl isothiocyanate4404-45-982 % similar Heptyl isothiocyanate4426-83-982 % similar 1-Isothiocyanatooctane4430-45-982 % similar Propyl isothiocyanate628-30-871 % similar 1,4-Diisothiocyanatobutane4430-51-765 % similar

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

Same formula

sec-Butyl isothiocyanate4426-79-3 tert-Butyl isothiocyanate590-42-1 Isobutyl isothiocyanate591-82-2 Butyl thiocyanate628-83-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook