Showing Compound Benzyl thiocyanate (FDB012606)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:16 UTC

Update date

2019-11-26 03:07:11 UTC

Primary ID

FDB012606

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Benzyl thiocyanate

Description

Benzyl thiocyanate, also known as solvat 14 or tropeolin, belongs to the class of organic compounds known as benzyl thiocyanates. These are aromatic compounds containing an thiocyanate group that is S-substituted to a benzyl group. Benzyl thiocyanate is possibly neutral. Benzyl thiocyanate has been detected, but not quantified in, brassicas and garden cress. This could make benzyl thiocyanate a potential biomarker for the consumption of these foods.

CAS Number

3012-37-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
alpha-Thiocyanatotoluene	ChEBI
Solvat 14	ChEBI
Thiocyanic acid benzyl ester	ChEBI
Thiocyanic acid, phenylmethyl ester	ChEBI
Tropeolin	ChEBI
a-Thiocyanatotoluene	Generator
Α-thiocyanatotoluene	Generator
Thiocyanate benzyl ester	Generator
Thiocyanate, phenylmethyl ester	Generator
Benzyl thiocyanic acid	Generator
alpha -Thiocyanatotoluene	HMDB
alpha-Thiocyanato-toluene	HMDB
Benzyl rhodanide	HMDB
Benzyl-thiocyanate	HMDB
Benzylrhodonid	HMDB
Benzylthiocyanate	HMDB
Phenylmethyl thiocyanate	HMDB
Phenylmethyl thiocyanate, 9ci	HMDB
Thiocyanic acid, benzyl ester	HMDB
α-thiocyanatotoluene	biospider
Alpha-thiocyanatotoluene	biospider
Phenylmethyl thiocyanate, 9CI	db_source
Toluene, α-thiocyanato-	biospider
Toluene, alpha-thiocyanato-	biospider
α-thiocyanatotoluene	Generator

Predicted Properties

Property	Value	Source
Water Solubility	0.69 g/L	ALOGPS
logP	2.18	ALOGPS
logP	2.51	ChemAxon
logS	-2.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.79 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.66 m³·mol⁻¹	ChemAxon
Polarizability	15.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C8H7NS

IUPAC name

(benzylsulfanyl)carbonitrile

InChI Identifier

InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2

InChI Key

ABNDFSOIUFLJAH-UHFFFAOYSA-N

Isomeric SMILES

N#CSCC1=CC=CC=C1

Average Molecular Weight

149.213

Monoisotopic Molecular Weight

149.029919919

Classification

Description

belongs to the class of organic compounds known as benzyl thiocyanates. These are aromatic compounds containing an thiocyanate group that is S-substituted to a benzyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyl thiocyanates

Direct Parent

Benzyl thiocyanates

Alternative Parents

Substituents

Benzyl thiocyanate
Sulfenyl compound
Thiocyanate
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

thiocyanates (CHEBI:16017 )
a small molecule (CPD-65 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 64.40%; H 4.73%; N 9.39%; S 21.49%	DFC
Melting Point	Mp 41-42°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	1.99	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0006-9000000000-68f98454bb5712d637cc	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0006-9000000000-68f98454bb5712d637cc	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-ef35bd6bfa9dc0a36122	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uk9-1900000000-fb499fc651424df15864	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9600000000-6f653a1ae3a4b8cdc82b	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-828cc6935e8d68130249	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052b-6900000000-4da6b1c520d7ae062cfe	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-374a7bfeeaae03ccc56a	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-16384896c6f34035bb74	JSpectraViewer

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

16017

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34273

CRC / DFC (Dictionary of Food Compounds) ID

HJG87-Q:HJG87-Q

EAFUS ID

Not Available

Dr. Duke ID

BENZYL-THIOCYANATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
anti neoplastic	35610	A substance that inhibits or prevents the proliferation of neoplasms.	DUKE
anti septic	33281	A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.	DUKE
flatulent			DUKE
goitrogenic			DUKE
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE