chempirical

Allyl isothiocyanate

C4H5NSCAS 57-06-799.15 g/mol

Open in Covalent MOL file
NS
AlkeneIsothiocyanate

Properties

Molecular formula
C4H5NS
Molar mass
99.15 g/mol
Exact mass
99.0143 Da
Density
1.013–1.02 g/mL
Melting point
−80 °C
Boiling point
148–154 °C
logP
1.28Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
57-06-7
SMILES
C=CCN=C=S
InChIKey
ZOJBYZNEUISWFT-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

Weigh it out

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

Names and synonyms

16 names · show all
  • 1-Propene, 3-isothiocyanato-
  • Isothiocyanic acid, allyl ester
  • 3-Isothiocyanato-1-propene
  • AITC
  • 2-Propenyl isothiocyanate
  • Redskin
  • Oleum sinapis
  • Allylsevenolum
  • Senfoel
  • Carbospol
  • Allyl thioisocyanate
  • Allyspol
  • Allyspol 75EC
  • NSC 5572
  • Wasaouro EXT
  • Wasaouro

Work with Allyl 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

Allyl isocyanate1476-23-950 % similar 1,4-Diisothiocyanatobutane4430-51-739 % similar Ethyl isothiocyanate542-85-838 % similar Propyl isothiocyanate628-30-835 % similar Isobutyl isothiocyanate591-82-233 % similar 3-Bromopropyl isothiocyanate2799-73-732 % similar Butyl isothiocyanate592-82-532 % similar 1-Isothiocyanato-2-methoxyethane38663-85-331 % similar

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

Same formula

2-Methylthiazole3581-87-1 5-Methylthiazole3581-89-3 Cyclopropyl isothiocyanate56601-42-4 4-Methylthiazole693-95-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia