chempirical

sec-Butyl isothiocyanate

C5H9NSCAS 4426-79-3115.19 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
0.9322 g/mL (at 22 °C)
Boiling point
62–63 °C (at 21 Torr)
logP
1.89Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
4426-79-3
SMILES
CCC(C)N=C=S
InChIKey
TUFJIDJGIQOYFY-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3

Weigh it out

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

Names and synonyms

5 names
  • Butane, 2-isothiocyanato-
  • Isothiocyanic acid, sec-butyl ester
  • 2-Isothiocyanatobutane
  • 2-Butyl isothiocyanate
  • 1-Methylpropyl isothiocyanate

Work with sec-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Isopropyl isothiocyanate2253-73-846 % similar Cyclopropyl isothiocyanate56601-42-440 % similar Cyclohexyl isothiocyanate1122-82-336 % similar Ethyl isothiocyanate542-85-835 % similar (1-Isothiocyanatoethyl)benzene32393-32-133 % similar Propyl isothiocyanate628-30-832 % similar 3,5-Dimethylheptane926-82-932 % similar

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

Same formula

tert-Butyl isothiocyanate590-42-1 Isobutyl isothiocyanate591-82-2 Butyl isothiocyanate592-82-5 Butyl thiocyanate628-83-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook