indol-3-ylmethylisothiocyanate-L-cysteine

Properties Image MNX_ID MNXM1100699 reference seedM:cpd33884 formula C13H14N3O2S2 global charge -1 mol weight 308.408 InChIKey PXXMQCDXUMTVFC-JTQLQIEISA-M InChI InChI=1S/C13H15N3O2S2/c14-10(12(17)18)7-20-13(19)16-6-8-5-15-11-4-2-1-3-9(8)11/h1-5,10,15H,6-7,14H2,(H2,16,17,18,19)/p-1/t10-/m0/s1 SMILES [NH3+][C@@H](CSC(=S)[N-]CC1=CNC2=CC=CC=C12)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C13H15N3O2S2/c14-10(12(17)18)7-20-13(19)16-6-8-5-15-11-4-2-1-3-9(8)11/h1-5,10,15H,6-7,14H2,(H2,16,17,18,19)/t10-/m0/s1 SMILES (mnx) [CH:1]1=[CH:2][CH:4]=[C:11]2[C:9](=[CH:3]1)[C:8]([CH2:6][N-:16][C:13](=[S:19])[S:20][CH2:7][C@@H:10]([C:12](=[O:17])[OH:18])[NH3+:14])=[CH:5][NH:15]2

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0