ContaminantDB: HS-C#N, N#C-SH, HSCN

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:03:16 UTC

Update Date

2016-11-09 01:22:43 UTC

Accession Number

CHEM042650

Identification

Common Name

HS-C#N, N#C-SH, HSCN

Class

Small Molecule

Description

A pseudohalide anion obtained by deprotonation of the thiol group of thiocyanic acid.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

CHNS

Average Molecular Mass

59.090 g/mol

Monoisotopic Mass

58.983 g/mol

CAS Registry Number

463-56-9

IUPAC Name

cyanosulfanide

Traditional Name

thiocyanate

SMILES

SC#N

InChI Identifier

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

InChI Key

ZMZDMBWJUHKJPS-UHFFFAOYSA-N

Chemical Taxonomy

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 )

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

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

HMDB0001453

FooDB ID

FDB112173

Phenol Explorer ID

Not Available

KNApSAcK ID

C00000137

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

YMDB00391

ECMDB ID

ECMDB21289

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

HS-C#N, N#C-SH, HSCN (CHEM042650)

Structure for CHEM042650: HS-C#N, N#C-SH, HSCN