89F
Summary
| Name: | 1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine |
| Synonyms: | Methiothepin Metitepine |
| Formula: | C20 H24 N2 S2 |
| Formal charge: | 0 |
| Formula weight: | 356.548 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | RLJFTICUTYVZDG-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1ccc2Sc3ccccc3C[C@H](N4CCN(C)CC4)c2c1 |
| SMILES | CACTVS | 3.385 | CSc1ccc2Sc3ccccc3C[CH](N4CCN(C)CC4)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1CCN(CC1)[C@H]2Cc3ccccc3Sc4c2cc(cc4)SC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCN(CC1)C2Cc3ccccc3Sc4c2cc(cc4)SC |
