ContaminantDB: 2-(2-Butoxyethoxy)ethyl thiocyanate

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:34:28 UTC

Update Date

2016-11-09 01:13:42 UTC

Accession Number

CHEM007965

Identification

Common Name

2-(2-Butoxyethoxy)ethyl thiocyanate

Class

Small Molecule

Description

Not Available

Contaminant Sources

My Exposome Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Butoxy-2-[2-(cyanosulphanyl)ethoxy]ethane	Generator
Lethane	MeSH

Chemical Formula

C₉H₁₇NO₂S

Average Molecular Mass

203.300 g/mol

Monoisotopic Mass

203.098 g/mol

CAS Registry Number

112-56-1

IUPAC Name

1-butoxy-2-[2-(cyanosulfanyl)ethoxy]ethane

Traditional Name

1-butoxy-2-[2-(cyanosulfanyl)ethoxy]ethane

SMILES

CCCCOCCOCCSC#N

InChI Identifier

InChI=1S/C9H17NO2S/c1-2-3-4-11-5-6-12-7-8-13-9-10/h2-8H2,1H3

InChI Key

JVGPVVUTUMQJKL-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

Sulfenyl compound
Thiocyanate
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
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	0.63 g/L	ALOGPS
logP	2.13	ALOGPS
logP	1.86	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.25 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	56.16 m³·mol⁻¹	ChemAxon
Polarizability	23.74 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zi0-5950000000-107c41027810d4586093	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9410000000-780bd85fe38622c636f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-46e37125f6bf7781c3d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pb9-9240000000-9623e842389eb87bab20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9210000000-0b0d5524722ea40ee8d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0adl-9100000000-69af79c29ce5d56da1ff	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

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

8196

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-(2-Butoxyethoxy)ethyl thiocyanate (CHEM007965)

Structure for CHEM007965: 2-(2-Butoxyethoxy)ethyl thiocyanate