U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C18H20FNO3S
Molecular Weight 349.42
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of R-125688

SMILES

OC(=O)\C=C1\CN(CC[C@@H]1S)[C@@H](C(=O)C2CC2)C3=C(F)C=CC=C3

InChI

InChIKey=ZWUQVNSJSJHFPS-GBDOQOGUSA-N
InChI=1S/C18H20FNO3S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(24)12(10-20)9-16(21)22/h1-4,9,11,15,17,24H,5-8,10H2,(H,21,22)/b12-9-/t15-,17+/m0/s1

HIDE SMILES / InChI

Molecular Formula C18H20FNO3S
Molecular Weight 349.42
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
N2AQA3AO11
Record Status Validated (UNII)
Record Version