U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C10H13NO2S2
Molecular Weight 243.346
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of methyl 2-(2-aminoethyldisulfanyl)benzoate

SMILES

COC(=O)C1=C(SSCCN)C=CC=C1

InChI

InChIKey=KKNSKTSBAONNRP-UHFFFAOYSA-N
InChI=1S/C10H13NO2S2/c1-13-10(12)8-4-2-3-5-9(8)15-14-7-6-11/h2-5H,6-7,11H2,1H3

HIDE SMILES / InChI

Molecular Formula C10H13NO2S2
Molecular Weight 243.346
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 12:39:18 GMT 2023
Edited
by admin
on Sat Dec 16 12:39:18 GMT 2023
Record UNII
NSD8RW42C5
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
methyl 2-(2-aminoethyldisulfanyl)benzoate
Systematic Name English
Methyl 2-[(2-aminoethyl)dithio]benzoate
Systematic Name English
Benzoic acid, 2-[(2-aminoethyl)dithio]-, methyl ester
Common Name English
Code System Code Type Description
FDA UNII
NSD8RW42C5
Created by admin on Sat Dec 16 12:39:18 GMT 2023 , Edited by admin on Sat Dec 16 12:39:18 GMT 2023
PRIMARY
PUBCHEM
434078
Created by admin on Sat Dec 16 12:39:18 GMT 2023 , Edited by admin on Sat Dec 16 12:39:18 GMT 2023
PRIMARY
EPA CompTox
DTXSID20162215
Created by admin on Sat Dec 16 12:39:18 GMT 2023 , Edited by admin on Sat Dec 16 12:39:18 GMT 2023
PRIMARY
CAS
696574-86-4
Created by admin on Sat Dec 16 12:39:18 GMT 2023 , Edited by admin on Sat Dec 16 12:39:18 GMT 2023
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT