rubber vulcanizing agent (CHEM043676)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:09:27 UTC
Update Date2016-11-09 01:22:58 UTC
Accession NumberCHEM043676
Identification
Common Namerubber vulcanizing agent
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-{[(1,3-benzothiazol-2-ylsulphanyl)(tert-butyl)amino]sulphanyl}-1,3-benzothiazole-6,7-diolGenerator
Chemical FormulaC18H17N3O2S4
Average Molecular Mass435.590 g/mol
Monoisotopic Mass435.020 g/mol
CAS Registry NumberNot Available
IUPAC Name2-{[(1,3-benzothiazol-2-ylsulfanyl)(tert-butyl)amino]sulfanyl}-1,3-benzothiazole-6,7-diol
Traditional Name2-{[(1,3-benzothiazol-2-ylsulfanyl)(tert-butyl)amino]sulfanyl}-1,3-benzothiazole-6,7-diol
SMILESCC(C)(C)N(SC1=NC2=CC=CC=C2S1)SC1=NC2=C(S1)C(O)=C(O)C=C2
InChI IdentifierInChI=1S/C18H17N3O2S4/c1-18(2,3)21(26-16-19-10-6-4-5-7-13(10)24-16)27-17-20-11-8-9-12(22)14(23)15(11)25-17/h4-9,22-23H,1-3H3
InChI KeyMXSXORMVOPGRGM-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
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Azole
  • Thiazole
  • Heteroaromatic compound
  • Sulfenyl compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.011 g/LALOGPS
logP5.48ALOGPS
logP5.87ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)7.53ChemAxon
pKa (Strongest Basic)1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.48 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity110.01 m³·mol⁻¹ChemAxon
Polarizability43.14 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0565900000-b01d86885f69902a8763Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aos-5921000000-734d2931812b301988a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01qc-9810000000-40495042f8c9488f4b2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900400000-df91d9b38ef27bf8f8fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-0920100000-380362aff977d656f1cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-0920000000-d7ba1218f9f50dd38ed4Spectrum
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
DrugBank IDNot Available
HMDB IDNot Available
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 IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available