3-Phenylpropyl isothiocyanate

C₁₀H₁₁NSCAS 2627-27-2177.27 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₁NS
Molar mass: 177.27 g/mol
Exact mass: 177.0612 Da
Boiling point: 130 °C (at 2 Torr)
logP: 2.72Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Identifiers

CAS number

2627-27-2

SMILES

S=C=NCCCc1ccccc1

InChIKey

GRUOGLPIAPZLHJ-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2

Weigh it out

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

Names and synonyms

4 names

Benzene, (3-isothiocyanatopropyl)-
Isothiocyanic acid, 3-phenylpropyl ester
(3-Isothiocyanatopropyl)benzene
Phenylpropyl mustard oil

Work with 3-Phenylpropyl 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

Phenethyl isothiocyanate2257-09-280 % similar Benzyl isothiocyanate622-78-663 % similar 1,4-Diisothiocyanatobutane4430-51-754 % similar 1,3-Diphenylpropane1081-75-046 % similar Phenethyl isocyanate1943-82-445 % similar 3-Bromopropyl isothiocyanate2799-73-745 % similar Butyl isothiocyanate592-82-545 % similar Pentyl isothiocyanate629-12-943 % similar

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

Same formula

2,5,6-Trimethylbenzothiazole5683-41-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook