ContaminantDB: Ethane, 1,1'-thiobis[2-chloro-

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:38:39 UTC

Update Date

2016-11-09 01:09:18 UTC

Accession Number

CHEM004243

Identification

Common Name

Ethane, 1,1'-thiobis[2-chloro-

Class

Small Molecule

Description

An ethyl sulfide that is diethyl sulfide in which a hydrogen from each of the terminal methyl groups is replaced by a chlorine. It is a powerful vesicant regulated under the Chemical Weapons Convention.

Contaminant Sources

Clean Air Act Chemicals
EAFUS Chemicals
HPV EPA Chemicals
IARC Carcinogens General
IARC Carcinogens Group 1

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1'-Thiobis(2-chloroethane)	ChEBI
1-Chloro-2-[(2-chloroethyl)thio]ethane	ChEBI
Bis(2-chloroethyl) sulphide	ChEBI
Bis(2-chloroethyl)sulfane	ChEBI
Iprit	ChEBI
Lost	ChEBI
Mustard gas	ChEBI
Senfgas	ChEBI
Sulfur mustard	ChEBI
Yperite	ChEBI
Bis(2-chloroethyl)sulphane	Generator
Sulphur mustard	Generator
Dichlorodiethyl sulfide	MeSH
Gas, mustard	MeSH
Mustardgas	MeSH
Psoriazin	MeSH
Yellow cross liquid	MeSH
Bis(beta-chloroethyl) sulfide	MeSH
Di 2 chloroethyl sulfide	MeSH
Sulfide, di-2-chloroethyl	MeSH
Di-2-chloroethyl sulfide	MeSH
Sulfide, dichlorodiethyl	MeSH
Mustard, sulfur	MeSH
1-chloro-2-(2-Chloroethylsulphanyl)ethane	Generator
Bis(2-chloroethyl) sulfide	Generator

Chemical Formula

C₄H₈Cl₂S

Average Molecular Mass

159.070 g/mol

Monoisotopic Mass

157.972 g/mol

CAS Registry Number

505-60-2

IUPAC Name

1-chloro-2-[(2-chloroethyl)sulfanyl]ethane

Traditional Name

mustard gas

SMILES

ClCCSCCCl

InChI Identifier

InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2

InChI Key

QKSKPIVNLNLAAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfur mustard compounds. Sulfur mustard compounds are compounds containing having two beta-haloalkyl groups bound to a sulfur atom.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Sulfur mustard compounds

Direct Parent

Sulfur mustard compounds

Alternative Parents

Substituents

Sulfur mustard
Dialkylthioether
Sulfenyl compound
Hydrocarbon derivative
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organochlorine compound (CHEBI:25434 )
ethyl sulfide (CHEBI:25434 )

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	0.23 g/L	ALOGPS
logP	2.08	ALOGPS
logP	2.03	ChemAxon
logS	-2.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	37.98 m³·mol⁻¹	ChemAxon
Polarizability	15.73 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06r7-9200000000-95036e9597f56a465afe	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	splash10-0a4i-6900000000-2c8055e5f37b0dca452f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btd-9400000000-6696889eb63064423430	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-59e8bef608c27a2dc9c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-9300000000-e66dd58a75ec04aa4083	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9100000000-1111beed18829afa3d37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bu3-9000000000-a8ad7074682d7035a9de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9200000000-aae2fbdcebdf693e1475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-5eea870b6ee07eeaf10a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-83c77ddefa3a19ce00f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9400000000-4e908a963bad72120d27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053u-9000000000-6bcd97fb53c2faa48b9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-47c8ec0e2c2c6ed14787	Spectrum