Identification

PhytoHub ID
PHUB000823
Name
Benzyl isothiocyanate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
149.213
Monoisotopic Mass
149.029919919
Chemical Formula
C8H7NS
IUPAC Name
benzyl isothiocyanate
InChI Key
MDKCFLQDBWCQCV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
SMILES
S=C=NCC1=CC=CC=C1
Structure

Calculated Properties

Solubility (ALOGPS)
5.66e-02 g/l
LogS (ALOGPS)
-3.42
LogP (ALOGPS)
3.22
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
12.36
Refractivity
45.9417
Polarizability
16.15908151966592
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.163156684995442
pKa (strongest acidic)
Not Available
FreewebChemaxon powered

Taxonomy

Family
N-containing compounds
Class
Isothiocyanates
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
Garden cressVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

Back