3SU
Summary
| Name: | (2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid |
| Formula: | C11 H8 Br N O2 S |
| Formal charge: | 0 |
| Formula weight: | 298.156 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid |
| OpenEye OEToolkits | 1.9.2 | (Z)-3-(6-bromanyl-1H-indol-3-yl)-2-sulfanyl-prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(\S)=C\c2c1ccc(Br)cc1nc2 |
| InChI | InChI | 1.03 | InChI=1S/C11H8BrNO2S/c12-7-1-2-8-6(3-10(16)11(14)15)5-13-9(8)4-7/h1-5,13,16H,(H,14,15)/b10-3- |
| InChIKey | InChI | 1.03 | BTHAZQKLFQMXOX-KMKOMSMNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)/C(S)=C/c1c[nH]c2cc(Br)ccc12 |
| SMILES | CACTVS | 3.385 | OC(=O)C(S)=Cc1c[nH]c2cc(Br)ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1Br)[nH]cc2/C=C(/C(=O)O)\S |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1Br)[nH]cc2C=C(C(=O)O)S |
