2-{[4-(Tert-Butyl)phenyl]thio}but-2-enedioic acid (CHEM060892)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2026-04-03 03:27:31 UTC | ||||||||
| Update Date | 2026-04-03 03:27:31 UTC | ||||||||
| Accession Number | CHEM060892 | ||||||||
| Identification | |||||||||
| Common Name | 2-{[4-(Tert-Butyl)phenyl]thio}but-2-enedioic acid | ||||||||
| Class | Small Molecule | ||||||||
| Description | 2-{[4-(Tert-Butyl)phenyl]thio}but-2-enedioic acid belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. It is a member of the benzenoids superclass with the chemical formula C14H16O4S1. | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C14H16O4S1 | ||||||||
| Average Molecular Mass | Not Available | ||||||||
| Monoisotopic Mass | 280.077 g/mol | ||||||||
| CAS Registry Number | Not Available | ||||||||
| IUPAC Name | (E)-2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | Not Available | ||||||||
| InChI Identifier | InChI=1S/C14H16O4S/c1-14(2,3)9-4-6-10(7-5-9)19-11(13(17)18)8-12(15)16/h4-8H,1-3H3,(H,15,16)(H,17,18)/b11-8+ | ||||||||
| InChI Key | GMEMNXSHRFSLPB-DHZHZOJOSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Description | belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. | ||||||||
| Kingdom | Organic compounds | ||||||||
| Super Class | Benzenoids | ||||||||
| Class | Benzene and substituted derivatives | ||||||||
| Sub Class | Phenylpropanes | ||||||||
| Direct Parent | Phenylpropanes | ||||||||
| Alternative Parents | |||||||||
| Substituents |
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| Molecular Framework | Aromatic homomonocyclic compounds | ||||||||
| External Descriptors | Not Available | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra | Not Available | ||||||||
| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
| Not Available | |||||||||
| External Links | |||||||||
| DrugBank ID | Not Available | ||||||||
| HMDB ID | Not Available | ||||||||
| FooDB ID | Not Available | ||||||||
| Phenol Explorer ID | Not Available | ||||||||
| KNApSAcK ID | Not Available | ||||||||
| BiGG ID | Not Available | ||||||||
| BioCyc ID | Not Available | ||||||||
| METLIN ID | Not Available | ||||||||
| PDB ID | Not Available | ||||||||
| Wikipedia Link | Not Available | ||||||||
| Chemspider ID | Not Available | ||||||||
| ChEBI ID | Not Available | ||||||||
| PubChem Compound ID | 5713102 | ||||||||
| Kegg Compound ID | Not Available | ||||||||
| YMDB ID | Not Available | ||||||||
| ECMDB ID | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
