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

Details

Stereochemistry ACHIRAL
Molecular Formula C12H19NO2S.ClH
Molecular Weight 277.811
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-TE hydrochloride

SMILES

Cl.CCOC1=C(OC)C=C(CCN)C=C1SC

InChI

InChIKey=GHXVHVUUXLDAOI-UHFFFAOYSA-N
InChI=1S/C12H19NO2S.ClH/c1-4-15-12-10(14-2)7-9(5-6-13)8-11(12)16-3;/h7-8H,4-6,13H2,1-3H3;1H

HIDE SMILES / InChI

Molecular Formula C12H19NO2S
Molecular Weight 241.35
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
6PRY44W6WQ
Record Status Validated (UNII)
Record Version