2,2'-Dithiobisbenzothiazole (CHEM009531)

Record Information
Version1.0
Creation Date2016-05-19 03:06:46 UTC
Update Date2026-05-14 19:42:03 UTC
Accession NumberCHEM009531
Identification
Common Name2,2'-Dithiobisbenzothiazole
ClassSmall 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 TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,2'-Benzothiazyl disulfideChEBI
2,2'-Bis(benzothiazolyl) disulfideChEBI
2,2'-Dibenzothiazyl disulfideChEBI
2-Mercaptobenzothiazole disulfideChEBI
Benzothiazole disulfideChEBI
Benzothiazolyl disulfideChEBI
Benzothiazyl disulfideChEBI
Bis(2-benzothiazolyl) disulfideChEBI
Bis(2-benzothiazyl) disulfideChEBI
Bis(benzothiazolyl) disulfideChEBI
BTS-SBTChEBI
Di(1,3-benzothiazol-2-yl) disulfideChEBI
Dibenzothiazolyl disulfideChEBI
Dibenzothiazolyl disulphideChEBI
Dibenzothiazyl disulfideChEBI
Dibenzoylthiazyl disulfideChEBI
ThiofideChEBI
2,2'-Benzothiazyl disulphideGenerator
2,2'-Bis(benzothiazolyl) disulphideGenerator
2,2'-Dibenzothiazyl disulphideGenerator
2-Mercaptobenzothiazole disulphideGenerator
Benzothiazole disulphideGenerator
Benzothiazolyl disulphideGenerator
Benzothiazyl disulphideGenerator
Bis(2-benzothiazolyl) disulphideGenerator
Bis(2-benzothiazyl) disulphideGenerator
Bis(benzothiazolyl) disulphideGenerator
Di(1,3-benzothiazol-2-yl) disulphideGenerator
Dibenzothiazyl disulphideGenerator
Dibenzoylthiazyl disulphideGenerator
Dibenzothiazol-2-yl disulphideGenerator
2-(1,3-Benzothiazol-2-yldisulphanyl)-1,3-benzothiazoleGenerator
AltaxMeSH
2,2-dithio-Bis-benzothiazoleMeSH
Dibenzthiazyl disulphideMeSH
Dibenzthiazyl disulfideMeSH
MBTS DisulfideMeSH
Chemical FormulaC14H8N2S4
Average Molecular Mass332.470 g/mol
Monoisotopic Mass331.957 g/mol
CAS Registry Number120-78-5
IUPAC Name2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole
Traditional Namealtax
SMILESS(SC1=NC2=CC=CC=C2S1)C1=NC2=CC=CC=C2S1
InChI IdentifierInChI=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 KeyAFZSMODLJJCVPP-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).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.72ALOGPS
logP6.22ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)0.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.55 m³·mol⁻¹ChemAxon
Polarizability32.96 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0244457
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8139
ChEBI ID53239
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15023086
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18568896