ContaminantDB: 3-Thiocyanato-1-propene

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:02:05 UTC

Update Date

2016-11-09 01:17:42 UTC

Accession Number

CHEM023402

Identification

Common Name

3-Thiocyanato-1-propene

Class

Small Molecule

Description

3-Thiocyanato-1-propene is found in brassicas. 3-Thiocyanato-1-propene is present in seeds of Brassica juncea

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Propenyl thiocyanate, 9ci	HMDB
Allyl thiocyanate	HMDB
Allylrhodamide	HMDB
Allylrhodanid	HMDB
Allylthiocyanate	HMDB
Thiocyanic acid, 2-propenyl ester	HMDB
Thiocyanic acid, allyl ester	HMDB
(Prop-2-en-1-ylsulphanyl)carbonitrile	HMDB

Chemical Formula

C₄H₅NS

Average Molecular Mass

99.154 g/mol

Monoisotopic Mass

99.014 g/mol

CAS Registry Number

764-49-8

IUPAC Name

(prop-2-en-1-ylsulfanyl)carbonitrile

Traditional Name

3-thiocyanato-propene

SMILES

C=CCSC#N

InChI Identifier

InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2

InChI Key

IFVYHJRLWCUVBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Allyl sulfur compounds

Sub Class

Not Available

Direct Parent

Allyl sulfur compounds

Alternative Parents

Substituents

Allyl sulfur compound
Sulfenyl compound
Thiocyanate
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	12 g/L	ALOGPS
logP	1.13	ALOGPS
logP	1.52	ChemAxon
logS	-0.92	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	29.21 m³·mol⁻¹	ChemAxon
Polarizability	10.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS	splash10-0006-9000000000-faa9603f3ff6d20c70a1	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS	Not Available
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uk9-9600000000-22f21afde1e409be58cd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-9fefa80502c59240e4f2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fu-9000000000-2f34b066867bee4aa6c9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-22230eac119b781f04c9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-a20dc604dc937bd3163c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-3985ffa68fab3ff0c5d4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-c557bf5836c8e1a9554d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9000000000-ab5da811ea68bd1c9cd4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-286b63d3516de7d14a12	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9100000000-21735a732448f8154518	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-ed66b4dc32748898c3e4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-7a368a3bb0f17c464cb3	View in MoNA
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0029755

FooDB ID

FDB000959

Phenol Explorer ID

Not Available

KNApSAcK ID

C00054494

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

21171732

ChEBI ID

Not Available

PubChem Compound ID

69816

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

3-Thiocyanato-1-propene (CHEM023402)

Structure for CHEM023402: 3-Thiocyanato-1-propene