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Details

Stereochemistry ACHIRAL
Molecular Formula C11H13NO3S2
Molecular Weight 271.356
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

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

SMILES

CC1=[N+](CCCS([O-])(=O)=O)C2=C(S1)C=CC=C2

InChI

InChIKey=XSEOLEIVLCYZQR-UHFFFAOYSA-N
InChI=1S/C11H13NO3S2/c1-9-12(7-4-8-17(13,14)15)10-5-2-3-6-11(10)16-9/h2-3,5-6H,4,7-8H2,1H3

HIDE SMILES / InChI

Molecular Formula C11H13NO3S2
Molecular Weight 271.356
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 Tue Apr 01 19:25:00 GMT 2025
Edited
by admin
on Tue Apr 01 19:25:00 GMT 2025
Record UNII
ZF62R49CAC
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BENZOTHIAZOLIUM, 2-METHYL-3-(3-SULFOPROPYL)-, INNER SALT
Preferred Name English
2-METHYL-3-(3-SULPHONATOPROPYL)BENZOTHIAZOLIUM
Systematic Name English
3-(3-SULFOPROPYL)-2-METHYLBENZOTHIAZOLIUM, INNER SALT
Common Name English
2-METHYL-3-(3-SULFONATOPROPYL)-1,3-BENZOTHIAZOL-3-IUM
Systematic Name English
Code System Code Type Description
CAS
56405-37-9
Created by admin on Tue Apr 01 19:25:00 GMT 2025 , Edited by admin on Tue Apr 01 19:25:00 GMT 2025
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FDA UNII
ZF62R49CAC
Created by admin on Tue Apr 01 19:25:00 GMT 2025 , Edited by admin on Tue Apr 01 19:25:00 GMT 2025
PRIMARY
ECHA (EC/EINECS)
260-157-8
Created by admin on Tue Apr 01 19:25:00 GMT 2025 , Edited by admin on Tue Apr 01 19:25:00 GMT 2025
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EPA CompTox
DTXSID2069105
Created by admin on Tue Apr 01 19:25:00 GMT 2025 , Edited by admin on Tue Apr 01 19:25:00 GMT 2025
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PUBCHEM
91839
Created by admin on Tue Apr 01 19:25:00 GMT 2025 , Edited by admin on Tue Apr 01 19:25:00 GMT 2025
PRIMARY