chempirical

Isobutyl isothiocyanate

C5H9NSCAS 591-82-2115.19 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C5H9NS
Molar mass
115.19 g/mol
Exact mass
115.0456 Da
Boiling point
160 °C
logP
1.75Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
591-82-2
SMILES
CC(C)CN=C=S
InChIKey
NSDDRJXKROCWRZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3

Weigh it out

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

Names and synonyms

5 names
  • Propane, 1-isothiocyanato-2-methyl-
  • Isothiocyanic acid, isobutyl ester
  • 1-Isothiocyanato-2-methylpropane
  • 2-Methyl-1-propyl isothiocyanate
  • 2-Methylpropyl isothiocyanate

Work with Isobutyl 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

Ethyl isothiocyanate542-85-843 % similar Propyl isothiocyanate628-30-840 % similar 1,4-Diisothiocyanatobutane4430-51-739 % similar Isopropyl isothiocyanate2253-73-838 % similar 1-Isothiocyanato-2-methoxyethane38663-85-336 % similar Pentyl isothiocyanate629-12-936 % similar Dodecyl isothiocyanate1072-32-834 % similar 1-Isothiocyanatooctadecane2877-26-134 % 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 Butyl isothiocyanate592-82-5 Butyl thiocyanate628-83-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook