FC1
Summary
| Name: | THIOCOUMARIN |
| Formula: | C14 H17 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 263.355 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-[3-(dimethylamino)propoxy]-2H-thiochromen-2-one |
| OpenEye OEToolkits | 1.5.0 | 4-(3-dimethylaminopropoxy)thiochromen-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2Sc1ccccc1C(OCCCN(C)C)=C2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(C)CCCOC1=CC(=O)Sc2ccccc12 |
| SMILES | CACTVS | 3.341 | CN(C)CCCOC1=CC(=O)Sc2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)CCCOC1=CC(=O)Sc2c1cccc2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)CCCOC1=CC(=O)Sc2c1cccc2 |
| InChI | InChI | 1.03 | InChI=1S/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3 |
| InChIKey | InChI | 1.03 | DIOZFKOOIBATNZ-UHFFFAOYSA-N |
