Phenyl Isothiocyanate → Phenylthiocarbamic acid O-(4-hydroxymethyl-5-oxo-2,3,4,5-tetrahydro-benzo[b]oxepin-4-ylmethyl) ester
Reaction equation
[CH3:17][CH2:18][N:19]([CH2:20][CH3:21])[CH2:22][CH3:23].[O:33]1[CH2:34][CH2:35][CH2:36][CH2:37]1.[OH:1][CH2:2][C:3]1([CH2:15][OH:16])[C:4](=[O:14])[c:5]2[c:6]([cH:10][cH:11][cH:12][cH:13]2)[O:7][CH2:8][CH2:9]1.[c:24]1([N:30]=[C:31]=[S:32])[cH:25][cH:26][cH:27][cH:28][cH:29]1>>[O:1]([CH2:2][C:3]1([CH2:15][OH:16])[C:4](=[O:14])[c:5]2[c:6]([cH:10][cH:11][cH:12][cH:13]2)[O:7][CH2:8][CH2:9]1)[C:31]([NH:30][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)=[S:32]Participants
5
Sources & evidence
- ORD record
- ord-e466fe976c9c45bda052e38fafc7daf2
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaction notes
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