NQS
Summary
| Name: | 2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione |
| Formula: | C12 H10 O3 S |
| Formal charge: | 0 |
| Formula weight: | 234.271 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione |
| OpenEye OEToolkits | 1.9.2 | 2-(2-hydroxyethylsulfanyl)naphthalene-1,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2c1c(cccc1)C(=O)C(SCCO)=C2 |
| InChI | InChI | 1.03 | InChI=1S/C12H10O3S/c13-5-6-16-11-7-10(14)8-3-1-2-4-9(8)12(11)15/h1-4,7,13H,5-6H2 |
| InChIKey | InChI | 1.03 | IBLOZMPODBITIK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCSC1=CC(=O)c2ccccc2C1=O |
| SMILES | CACTVS | 3.385 | OCCSC1=CC(=O)c2ccccc2C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)C(=O)C=C(C2=O)SCCO |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)C(=O)C=C(C2=O)SCCO |
