chempirical

Isopropyl isothiocyanate

C4H7NSCAS 2253-73-8101.17 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C4H7NS
Molar mass
101.17 g/mol
Exact mass
101.0299 Da
Density
0.9475 g/mL (at 20 °C)
Melting point
168–170 °C
Boiling point
138 °C
logP
1.50Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
2253-73-8
SMILES
CC(C)N=C=S
InChIKey
VHBFEIBMZHEWSX-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3

Weigh it out

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

Names and synonyms

6 names
  • Propane, 2-isothiocyanato-
  • Isothiocyanic acid, isopropyl ester
  • 2-Isothiocyanatopropane
  • 2-Propyl isothiocyanate
  • Putranjivin
  • Putranjivine

Work with Isopropyl 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'-Diisopropylcarbodiimide693-13-053 % similar sec-Butyl isothiocyanate4426-79-346 % similar Isopropyl isocyanate1795-48-843 % similar Cyclopropyl isothiocyanate56601-42-443 % similar (1-Isothiocyanatoethyl)benzene32393-32-139 % similar Cyclohexyl isothiocyanate1122-82-338 % similar Isobutyl isothiocyanate591-82-238 % similar Trimethylsilyl isothiocyanate2290-65-530 % similar

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

Same formula

2-Methyl-2-thiazoline2346-00-1 Isopropyl thiocyanate625-59-2 Propyl isothiocyanate628-30-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook