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2-Phenylethyl isothiocyanate (Standard)

CAT: 0804-HY-23155R-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-23155R-01Size:50 mg
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Description
2-Phenylethyl isothiocyanate (Standard) is the analytical standard of 2-Phenylethyl isothiocyanate. This product is intended for research and analytical applications. 2-Phenylethyl isothiocyanate is a potent antifungal agent. 2-Phenylethyl isothiocyanate significantly inhibited spore germination and mycelial growth of Alternaria alternata, with a MIC (minimum inhibitory concentration) of 1.22 mM. The antifungal effect of 2-Phenylethyl isothiocyanate against Alternaria alternate might be via reduction in toxin content and breakdown of cell membrane integrity[1][2].
CAS Number
2257-09-2
UNSPSC
12352100
Target
Fungal; Reference Standards
Related Pathways
Anti-infection; Others
Field of Research
Infection
Smiles
S=C=NCCC1=CC=CC=C1
Molecular Formula
C9H9NS
Molecular Weight
163.24
References & Citations
[1]B. J. Smith, et al. In vitro inhibition of soil microorganisms by 2-phenylethyl isothiocyanate. Plant Pathology. 4 October 2002;51 (5) :585-593.|[2]Zhang M, et al. 2-Phenylethyl Isothiocyanate Exerts Antifungal Activity against Alternaria alternata by Affecting Membrane Integrity and Mycotoxin Production. Toxins (Basel) . 2020 Feb 15;12 (2) :124.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Phenethyl Isothiocyanate

Phenethyl isothiocyanate is an isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties. It has a role as a metabolite, an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor and an antineoplastic agent.

CAS Number2257-09-2
PubChem CID16741
IUPAC Name2-isothiocyanatoethylbenzene
Molecular FormulaC9H9NS
Molecular Weight163.24
XLogP3.5
Topological Polar Surface Area44.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count11
Formal Charge0
Complexity144
SMILES
C1=CC=C(C=C1)CCN=C=S
InChI
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKey
IZJDOKYDEWTZSO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phenethyl Isothiocyanate
CAS: 2257-09-2
CID: 16741
Formula: C9H9NS
MW: 163.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight163.24
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass163.04557046
Monoisotopic Mass163.04557046
Topological Polar Surface Area44.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity144
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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