chempirical

tert-Butyl isothiocyanate

C5H9NSCAS 590-42-1115.19 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C5H9NS
Molar mass
115.19 g/mol
Exact mass
115.0456 Da
Melting point
10.5 °C
Boiling point
140 °C
logP
1.89Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
590-42-1
SMILES
CC(C)(C)N=C=S
InChIKey
ZFWFRTVIIMTOLY-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3

Weigh it out

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

Names and synonyms

4 names
  • Propane, 2-isothiocyanato-2-methyl-
  • Isothiocyanic acid, tert-butyl ester
  • 2-Isothiocyanato-2-methylpropane
  • 1,1-Dimethylethyl isothiocyanate

Work with tert-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

N,N′-Methanetetraylbis[2-methyl-2-propanamine]691-24-750 % similar 2-Isothiocyanato-2,4,4-trimethylpentane17701-76-744 % similar tert-Butyl isocyanate1609-86-543 % similar Adamantyl isothiocyanate4411-26-135 % similar Isopropyl isothiocyanate2253-73-830 % similar Trimethylsilyl isothiocyanate2290-65-530 % similar Ethyl isothiocyanate542-85-830 % similar 1-(1,1-Dimethylethyl)-4-isothiocyanatobenzene19241-24-830 % similar

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

Same formula

sec-Butyl isothiocyanate4426-79-3 Isobutyl isothiocyanate591-82-2 Butyl isothiocyanate592-82-5 Butyl thiocyanate628-83-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook