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Details

Stereochemistry ACHIRAL
Molecular Formula C11H13NO3S3
Molecular Weight 303.421
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-(METHYLTHIO)-3-(3-SULPHONATOPROPYL)BENZOTHIAZOLIUM

SMILES

CSC1=[N+](CCCS([O-])(=O)=O)C2=CC=CC=C2S1

InChI

InChIKey=RREMLVIQMMQLLV-UHFFFAOYSA-N
InChI=1S/C11H13NO3S3/c1-16-11-12(7-4-8-18(13,14)15)9-5-2-3-6-10(9)17-11/h2-3,5-6H,4,7-8H2,1H3

HIDE SMILES / InChI

Molecular Formula C11H13NO3S3
Molecular Weight 303.421
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 13:25:12 GMT 2023
Edited
by admin
on Sat Dec 16 13:25:12 GMT 2023
Record UNII
JVJ3449RGO
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-(METHYLTHIO)-3-(3-SULPHONATOPROPYL)BENZOTHIAZOLIUM
Systematic Name English
BENZOTHIAZOLIUM, 2-(METHYLTHIO)-3-(3-SULFOPROPYL)-, INNER SALT
Systematic Name English
3-(2-METHYLSULFANYL-1,3-BENZOTHIAZOL-3-IUM-3-YL)PROPANE-1-SULFONATE
Systematic Name English
2-(METHYLSULFANYL)-3-(3-SULFOPROPYL)-1,3-BENZOTHIAZOL-3-IUM
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID8069729
Created by admin on Sat Dec 16 13:25:12 GMT 2023 , Edited by admin on Sat Dec 16 13:25:12 GMT 2023
PRIMARY
CAS
63149-05-3
Created by admin on Sat Dec 16 13:25:12 GMT 2023 , Edited by admin on Sat Dec 16 13:25:12 GMT 2023
PRIMARY
PUBCHEM
113080
Created by admin on Sat Dec 16 13:25:12 GMT 2023 , Edited by admin on Sat Dec 16 13:25:12 GMT 2023
PRIMARY
ECHA (EC/EINECS)
263-953-3
Created by admin on Sat Dec 16 13:25:12 GMT 2023 , Edited by admin on Sat Dec 16 13:25:12 GMT 2023
PRIMARY
FDA UNII
JVJ3449RGO
Created by admin on Sat Dec 16 13:25:12 GMT 2023 , Edited by admin on Sat Dec 16 13:25:12 GMT 2023
PRIMARY