ContaminantDB: Benzyl thiocyanate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:24:11 UTC

Update Date

2016-11-09 01:15:21 UTC

Accession Number

CHEM016242

Identification

Common Name

Benzyl thiocyanate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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, MeSH
Phenylmethyl thiocyanate	HMDB
Phenylmethyl thiocyanate, 9ci	HMDB
Thiocyanic acid, benzyl ester	HMDB

Chemical Formula

C₈H₇NS

Average Molecular Mass

149.213 g/mol

Monoisotopic Mass

149.030 g/mol

CAS Registry Number

3012-37-1

IUPAC Name

(benzylsulfanyl)carbonitrile

Traditional Name

benzyl thiocyanate

SMILES

N#CSCC1=CC=CC=C1

InChI Identifier

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

InChI Key

ABNDFSOIUFLJAH-UHFFFAOYSA-N

Chemical Taxonomy

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.68 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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0006-9000000000-68f98454bb5712d637cc	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0006-9000000000-68f98454bb5712d637cc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-ef35bd6bfa9dc0a36122	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uk9-1900000000-fb499fc651424df15864	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9600000000-6f653a1ae3a4b8cdc82b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-828cc6935e8d68130249	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052b-6900000000-4da6b1c520d7ae062cfe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-374a7bfeeaae03ccc56a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-16384896c6f34035bb74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-47d2029de8830d06652e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9400000000-e9634d68b339823f8309	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9100000000-0ffd982ecdde3e549a03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-3562640e821f8add3ef4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-ca94040d24d277b7848b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-2fde917c979c43b36e1c	Spectrum