ISY
Summary
| Name: | 3-methylbut-3-enylsulfanyl(phosphonooxy)phosphinic acid |
| Synonyms: | Isopentyl S-Thiolodiphosphate |
| Formula: | C5 H12 O6 P2 S |
| Formal charge: | 0 |
| Formula weight: | 262.158 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | S-(3-methylbut-3-en-1-yl) trihydrogen thiodiphosphate |
| OpenEye OEToolkits | 1.7.0 | 3-methylbut-3-enylsulfanyl(phosphonooxy)phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(OP(=O)(O)SCCC(=C)\C)O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=C)CCS[P](O)(=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | CC(=C)CCS[P](O)(=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(=C)CCS[P@@](=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(=C)CCSP(=O)(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C5H12O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8) |
| InChIKey | InChI | 1.03 | YLTQZUVQWVAPNP-UHFFFAOYSA-N |
