Details
| Stereochemistry | ACHIRAL |
| Molecular Formula | C9H9NOS |
| Molecular Weight | 179.239 |
| Optical Activity | NONE |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 1 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
COC1=CC(CN=C=S)=CC=C1
InChI
InChIKey=SSSDJJXWAVRNCM-UHFFFAOYSA-N
InChI=1S/C9H9NOS/c1-11-9-4-2-3-8(5-9)6-10-7-12/h2-5H,6H2,1H3
| Molecular Formula | C9H9NOS |
| Molecular Weight | 179.239 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 1 |
| Optical Activity | NONE |
Approval Year
| Substance Class |
Chemical
Created
by
admin
on
Edited
Mon Mar 31 21:54:59 GMT 2025
by
admin
on
Mon Mar 31 21:54:59 GMT 2025
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| Record UNII |
J711Q1ZGCA
|
| Record Status |
Validated (UNII)
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| Record Version |
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-
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Preferred Name | English | ||
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| Code System | Code | Type | Description | ||
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J711Q1ZGCA
Created by
admin on Mon Mar 31 21:54:59 GMT 2025 , Edited by admin on Mon Mar 31 21:54:59 GMT 2025
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DTXSID70226235
Created by
admin on Mon Mar 31 21:54:59 GMT 2025 , Edited by admin on Mon Mar 31 21:54:59 GMT 2025
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126512
Created by
admin on Mon Mar 31 21:54:59 GMT 2025 , Edited by admin on Mon Mar 31 21:54:59 GMT 2025
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75272-77-4
Created by
admin on Mon Mar 31 21:54:59 GMT 2025 , Edited by admin on Mon Mar 31 21:54:59 GMT 2025
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PRIMARY |
| Related Record | Type | Details | ||
|---|---|---|---|---|
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PARENT -> CONSTITUENT ALWAYS PRESENT |
The 1H NMR spectra and EIMS fragmentation patterns were
consistent with and m-methoxybenzylisothiocyanate.
|
| Related Record | Type | Details | ||
|---|---|---|---|---|
|
|
PARENT -> METABOLITE |
occurs in cruciferous vegetables
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