Phenethyl isothiocyanate

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CAS Number

2257-09-2

MDL Number

MFCD00004821

Purity

98%

Smiles

S=C=NCCc1ccccc1

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 Number	2257-09-2
PubChem CID	16741
IUPAC Name	2-isothiocyanatoethylbenzene
Molecular Formula	C9H9NS
Molecular Weight	163.24
XLogP	3.5
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	11
Formal Charge	0
Complexity	144

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

CAS: 2257-09-2

CID: 16741

Formula: C9H9NS

MW: 163.24

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	163.24
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	163.04557046
Monoisotopic Mass	163.04557046
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	144
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
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OR1014616-01	Phenethyl Butyrate
OR1014620-01	Phenethyl propionate
OR1014621-01	Phenethyl Salicylate
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Catalog	Name
P296100	Phenethyl Isothiocyanate
P3384	Phenethyl Isothiocyanate (2-Phenylethyl isothiocyanate)
P06710-01	Phenethyl isothiocyanate 97%
592019	Phenethyl phenylacetate
T125242-01	Phenethyl sophoroside
T33973-01	Phenethyl decanoate
019362-01	Phenethyl Alcohol
462370-01	Phenethyl Isocyanate
AB3004	Phenethyl ferulate
sc-228920	Phenethyl isobutyrate

Phenethyl isothiocyanate

Chemical Information

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