| SpectraBase Spectrum ID |
7gtw6n7Zmb4 |
| Name |
Carbamothioic acid, [3-[3-(4-chlorophenyl)-3-oxopropyl]phenyl]-, S-methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
333.059027631 u |
| Formula |
C17H16ClNO2S |
| InChI |
InChI=1S/C17H16ClNO2S/c1-22-17(21)19-15-4-2-3-12(11-15)5-10-16(20)13-6-8-14(18)9-7-13/h2-4,6-9,11H,5,10H2,1H3,(H,19,21) |
| InChIKey |
GPIFQPLAOGSUJM-UHFFFAOYSA-N |
| Molecular Weight |
333.833 g/mol |
| SMILES |
N(C=1C=C(CCC(C=2C=CC(=CC2)Cl)=O)C=CC1)C(SC)=O |
| Spectrum/Structure Validation Score (Raman) |
0.92079 |
![Carbamothioic acid, [3-[3-(4-chlorophenyl)-3-oxopropyl]phenyl]-, S-methyl ester](/api/spectrum/7gtw6n7Zmb4/structure.png?h=300&w=458 "Carbamothioic acid, [3-[3-(4-chlorophenyl)-3-oxopropyl]phenyl]-, S-methyl ester")
