2GK
Summary
| Name: | (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid |
| Formula: | C11 H9 B O4 S |
| Formal charge: | 0 |
| Formula weight: | 248.063 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid |
| OpenEye OEToolkits | 1.7.6 | (E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)\C=C\c1c2ccccc2sc1B(O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+ |
| InChIKey | InChI | 1.03 | IYRVQPJBSDCZBO-AATRIKPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OB(O)c1sc2ccccc2c1/C=C/C(O)=O |
| SMILES | CACTVS | 3.385 | OB(O)c1sc2ccccc2c1C=CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B(c1c(c2ccccc2s1)/C=C/C(=O)O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | B(c1c(c2ccccc2s1)C=CC(=O)O)(O)O |
