ContaminantDB: 2,2'-Dithiobisbenzothiazole

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:06:46 UTC

Update Date

2026-04-16 22:23:24 UTC

Accession Number

CHEM009531

Identification

Common Name

2,2'-Dithiobisbenzothiazole

Class

Small Molecule

Description

An organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-benzothiazole-2-thiol. It is used as an accelerator in the rubber industry.

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2'-Benzothiazyl disulfide	ChEBI
2,2'-Bis(benzothiazolyl) disulfide	ChEBI
2,2'-Dibenzothiazyl disulfide	ChEBI
2-Mercaptobenzothiazole disulfide	ChEBI
Benzothiazole disulfide	ChEBI
Benzothiazolyl disulfide	ChEBI
Benzothiazyl disulfide	ChEBI
Bis(2-benzothiazolyl) disulfide	ChEBI
Bis(2-benzothiazyl) disulfide	ChEBI
Bis(benzothiazolyl) disulfide	ChEBI
BTS-SBT	ChEBI
Di(1,3-benzothiazol-2-yl) disulfide	ChEBI
Dibenzothiazolyl disulfide	ChEBI
Dibenzothiazolyl disulphide	ChEBI
Dibenzothiazyl disulfide	ChEBI
Dibenzoylthiazyl disulfide	ChEBI
Thiofide	ChEBI
2,2'-Benzothiazyl disulphide	Generator
2,2'-Bis(benzothiazolyl) disulphide	Generator
2,2'-Dibenzothiazyl disulphide	Generator
2-Mercaptobenzothiazole disulphide	Generator
Benzothiazole disulphide	Generator
Benzothiazolyl disulphide	Generator
Benzothiazyl disulphide	Generator
Bis(2-benzothiazolyl) disulphide	Generator
Bis(2-benzothiazyl) disulphide	Generator
Bis(benzothiazolyl) disulphide	Generator
Di(1,3-benzothiazol-2-yl) disulphide	Generator
Dibenzothiazyl disulphide	Generator
Dibenzoylthiazyl disulphide	Generator
Dibenzothiazol-2-yl disulphide	Generator
2-(1,3-Benzothiazol-2-yldisulphanyl)-1,3-benzothiazole	Generator
Altax	MeSH
2,2-dithio-Bis-benzothiazole	MeSH
Dibenzthiazyl disulphide	MeSH
Dibenzthiazyl disulfide	MeSH
MBTS Disulfide	MeSH

Chemical Formula

C₁₄H₈N₂S₄

Average Molecular Mass

332.470 g/mol

Monoisotopic Mass

331.957 g/mol

CAS Registry Number

120-78-5

IUPAC Name

2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole

Traditional Name

altax

SMILES

S(SC1=NC2=CC=CC=C2S1)C1=NC2=CC=CC=C2S1

InChI Identifier

InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H

InChI Key

AFZSMODLJJCVPP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

1,3-benzothiazole
Benzenoid
Heteroaromatic compound
Thiazole
Azole
Organic disulfide
Azacycle
Sulfenyl compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzothiazoles (CHEBI:53239 )
organic disulfide (CHEBI:53239 )

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	0.012 g/L	ALOGPS
logP	4.72	ALOGPS
logP	6.22	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.55 m³·mol⁻¹	ChemAxon
Polarizability	32.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-001i-0209000000-939ffc74baaa30dc2bfa	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-0901000000-410257ff1e34bdaf7df6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0009000000-053abf8ac9885e2f660d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-3900000000-6fc6836d43a512129d6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-5ca6609b9d54d2f173de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0049000000-3520a7216a392bc25b26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0092000000-005327788e8e28603d70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-f360491957be137e7f35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0009000000-f360491957be137e7f35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0219000000-93918a070e8954b9dd84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-72618059a91cba3b65d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0209000000-3640f3444f8284a694d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0907000000-ad3a27bf28e00b222bc1	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

HMDB0244457

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

8139

ChEBI ID

53239

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15023086

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18568896

2,2'-Dithiobisbenzothiazole (CHEM009531)

Structure for CHEM009531: 2,2'-Dithiobisbenzothiazole