Showing Compound Thiocyanate (FDB112173)

Record Information

Version

1.0

Creation date

2020-04-20 17:26:58 UTC

Update date

2020-04-21 18:02:16 UTC

Primary ID

FDB112173

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Thiocyanate

Description

Thiocyanate, also known as rhodanid or thiocyanic acid, belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl). Thiocyanate exists in all living species, ranging from bacteria to plants to humans. Thiocyanate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make thiocyanate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Thiocyanate.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
[S-C#N](-)	ChEBI
N#C-S(-)	ChEBI
Rhodanid	ChEBI
Rhodanide	ChEBI
SCN(-)	ChEBI
THIOCYANATE ion	ChEBI
Thiocyanate ion (1-)	ChEBI
Thiozyanat	ChEBI
THIOCYANic acid ion	Generator
Thiocyanic acid ion (1-)	Generator
Thiocyanic acid	Generator
SCN	HMDB
Ammonium sulfocyanate	HMDB
HSCN	HMDB
Hydrogen thiocyanate	HMDB
Nitridosulfanidocarbon	HMDB
Silver thiocyanate agscn	HMDB
Thallium thiocyanate	HMDB
Thiocyanid	HMDB
Weedazol TL	HMDB
Thiocyanogen ((SCN)2(1-))	MeSH, HMDB
Thiocyanate ion (2-)	MeSH, HMDB

Predicted Properties

Property	Value	Source
Water Solubility	41.5 g/L	ALOGPS
logP	0.22	ALOGPS
logP	0.51	ChemAxon
logS	-0.26	ALOGPS
pKa (Strongest Acidic)	0.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.79 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	16.09 m³·mol⁻¹	ChemAxon
Polarizability	4.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

CNS

IUPAC name

cyanosulfanide

InChI Identifier

InChI=1S/CHNS/c2-1-3/h3H/p-1

InChI Key

ZMZDMBWJUHKJPS-UHFFFAOYSA-M

Isomeric SMILES

[S-]C#N

Average Molecular Weight

58.082

Monoisotopic Molecular Weight

57.975144695

Classification

Description

Belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiocyanates

Sub Class

Not Available

Direct Parent

Thiocyanates

Alternative Parents

Substituents

Thiocyanate
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

pseudohalide anion (CHEBI:18022 )
sulfur molecular entity (CHEBI:18022 )
a perthiol (HSCN )

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
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

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-0a4i-9000000000-afccae6819a2082a3b0e	Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-0a4i-9000000000-f7f42d61861dc8b47e0a	Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-0a4i-9000000000-d0c4694dff8128c82e83	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-96a5deef504fc8cb3052	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-3714ea8b8485698022fe	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-a4aa9bc6ab8c5ca45d18	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-9000000000-3e068a4808fd5db992f0	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9000000000-5b443ccd8993bc2f9325	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-626420c56c66b85a0f64	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-286b63d3516de7d14a12	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-286b63d3516de7d14a12	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-286b63d3516de7d14a12	Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

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

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Thiocyanate (FDB112173)

Structure for FDB112173 (Thiocyanate)