4ZD
Summary
Name: | (2E)-3-(phenylsulfanyl)prop-2-enoic acid |
Formula: | C9 H8 O2 S |
Formal charge: | 0 |
Formula weight: | 180.224 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2E)-3-(phenylsulfanyl)prop-2-enoic acid |
OpenEye OEToolkits | 1.9.2 | 3-phenylsulfanylprop-2-enoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1ccc(S[C@H]=CC(=O)O)cc1 |
InChI | InChI | 1.03 | InChI=1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11) |
InChIKey | InChI | 1.03 | QCLSYKCZWZYPIX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)\C=C\Sc1ccccc1 |
SMILES | CACTVS | 3.385 | OC(=O)C=CSc1ccccc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)SC=CC(=O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)SC=CC(=O)O |