BC4
Summary
| Name: | (3aS,4S,6aR)-4-(hex-5-yn-1-yl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one |
| Synonyms: | biotin acetylene |
| Formula: | C11 H16 N2 O S |
| Formal charge: | 0 |
| Formula weight: | 224.323 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aS,4S,6aR)-4-(hex-5-yn-1-yl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one |
| OpenEye OEToolkits | 1.7.6 | (3aS,4S,6aR)-4-hex-5-ynyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(SCC2N1)CCCCC#C |
| InChI | InChI | 1.03 | InChI=1S/C11H16N2OS/c1-2-3-4-5-6-9-10-8(7-15-9)12-11(14)13-10/h1,8-10H,3-7H2,(H2,12,13,14)/t8-,9-,10-/m0/s1 |
| InChIKey | InChI | 1.03 | MGFIEEWTLUFGHD-GUBZILKMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1N[C@H]2CS[C@@H](CCCCC#C)[C@H]2N1 |
| SMILES | CACTVS | 3.385 | O=C1N[CH]2CS[CH](CCCCC#C)[CH]2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C#CCCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | C#CCCCCC1C2C(CS1)NC(=O)N2 |
