2,4-Dimethylthiophene
PubChem CID: 34296
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| Compound Synonyms | 2,4-Dimethylthiophene, 638-00-6, Thiophene, 2,4-dimethyl-, 2,4-dimethyl-thiophene, Q9B2TF3UVC, MFCD00130082, EINECS 211-312-3, UNII-Q9B2TF3UVC, DTXSID40213238, SCHEMBL40746, DTXCID40135729, GEO-01226, AKOS005255556, FD03141, AS-50030, SY060377, DB-054551, CS-0152847, NS00042108, EN300-111893, O10605, 211-312-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 28.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | Ccsccc5)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Constituent of Allium subspecies. Also found in various cooked foods. Odorant used in food flavouring. |
| Scaffold Graph Node Level | C1CCSC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 61.2 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dimethylthiophene |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8S |
| Scaffold Graph Node Bond Level | c1ccsc1 |
| Inchi Key | CPULIKNSOUFMPL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,4-Dimethyl-thiophene, Thiophene, 2,4-dimethyl-, 2,4-dimethyl-thiophene, 2,4-dimethylthiophene, thiophene, 2-4-dimethyl |
| Esol Class | Soluble |
| Functional Groups | csc |
| Compound Name | 2,4-Dimethylthiophene |
| Kingdom | Organic compounds |
| Exact Mass | 112.035 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.035 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H8S/c1-5-3-6(2)7-4-5/h3-4H,1-2H3 |
| Smiles | CC1=CC(=CS1)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776