3VO
Summary
| Name: | (4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
| Formula: | C13 H14 F2 N2 O S |
| Formal charge: | 0 |
| Formula weight: | 284.325 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
| OpenEye OEToolkits | 1.9.2 | (4aR,8aS)-8a-[2,4-bis(fluoranyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(c(F)c1)C32N=C(SCC3CCOC2)N |
| InChI | InChI | 1.03 | InChI=1S/C13H14F2N2OS/c14-9-1-2-10(11(15)5-9)13-7-18-4-3-8(13)6-19-12(16)17-13/h1-2,5,8H,3-4,6-7H2,(H2,16,17)/t8-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | CUNQNADGWRXYCV-SDBXPKJASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@]2(COCC[C@H]2CS1)c3ccc(F)cc3F |
| SMILES | CACTVS | 3.385 | NC1=N[C]2(COCC[CH]2CS1)c3ccc(F)cc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1F)F)[C@]23COCC[C@H]2CSC(=N3)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1F)F)C23COCCC2CSC(=N3)N |
