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Details

Stereochemistry ACHIRAL
Molecular Formula C11H12NO2S.Br
Molecular Weight 302.187
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-ETHOXYCARBONYLMETHYLBENZOTHIAZOLIUM BROMIDE

SMILES

[Br-].CCOC(=O)C[N+]1=CSC2=CC=CC=C12

InChI

InChIKey=WEDSBCNKXGVOCS-UHFFFAOYSA-M
InChI=1S/C11H12NO2S.BrH/c1-2-14-11(13)7-12-8-15-10-6-4-3-5-9(10)12;/h3-6,8H,2,7H2,1H3;1H/q+1;/p-1

HIDE SMILES / InChI

Molecular Formula BrH
Molecular Weight 80.912
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C11H12NO2S
Molecular Weight 222.283
Charge 1
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 08:06:40 GMT 2023
Edited
by admin
on Sat Dec 16 08:06:40 GMT 2023
Record UNII
9TQ3EHV4UJ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-ETHOXYCARBONYLMETHYLBENZOTHIAZOLIUM BROMIDE
Systematic Name English
BENZOTHIAZOLIUM, 3-(2-ETHOXY-2-OXOETHYL)-, BROMIDE
Systematic Name English
BENZOTHIAZOLIUM, 3-(2-ETHOXY-2-OXOETHYL)-, BROMIDE (1:1)
Systematic Name English
Code System Code Type Description
PUBCHEM
156351
Created by admin on Sat Dec 16 08:06:40 GMT 2023 , Edited by admin on Sat Dec 16 08:06:40 GMT 2023
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FDA UNII
9TQ3EHV4UJ
Created by admin on Sat Dec 16 08:06:40 GMT 2023 , Edited by admin on Sat Dec 16 08:06:40 GMT 2023
PRIMARY
EPA CompTox
DTXSID70997019
Created by admin on Sat Dec 16 08:06:40 GMT 2023 , Edited by admin on Sat Dec 16 08:06:40 GMT 2023
PRIMARY
CAS
75584-89-3
Created by admin on Sat Dec 16 08:06:40 GMT 2023 , Edited by admin on Sat Dec 16 08:06:40 GMT 2023
PRIMARY