1,2-Benzenedimethanethiol, 4,5-dimethyl- (CHEM063965)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2026-04-03 11:25:16 UTC | ||||||||
| Update Date | 2026-08-18 01:12:19 UTC | ||||||||
| Accession Number | CHEM063965 | ||||||||
| Identification | |||||||||
| Common Name | 1,2-Benzenedimethanethiol, 4,5-dimethyl- | ||||||||
| Class | Small Molecule | ||||||||
| Description | 1,2-Benzenedimethanethiol, 4,5-dimethyl- belongs to the xylenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C10H14S2 and an average molecular weight of 198.34 g/mol. | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C10H14S2 | ||||||||
| Average Molecular Mass | 198.340 g/mol | ||||||||
| Monoisotopic Mass | 198.054 g/mol | ||||||||
| CAS Registry Number | 10230-61-2 | ||||||||
| IUPAC Name | [4,5-dimethyl-2-(sulfanylmethyl)phenyl]methanethiol | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CC1=CC(CS)=C(CS)C=C1C | ||||||||
| InChI Identifier | InChI=1S/C10H14S2/c1-7-3-9(5-11)10(6-12)4-8(7)2/h3-4,11-12H,5-6H2,1-2H3 | ||||||||
| InChI Key | NNGQXIUDFKIVKI-UHFFFAOYSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Description | belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions. | ||||||||
| Kingdom | Organic compounds | ||||||||
| Super Class | Benzenoids | ||||||||
| Class | Benzene and substituted derivatives | ||||||||
| Sub Class | Xylenes | ||||||||
| Direct Parent | o-Xylenes | ||||||||
| 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 | |||||||||
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| 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 | 82471 | ||||||||
| 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 | ||||||||
