2,5-Dimethylthiophene
PubChem CID: 12514
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| Compound Synonyms | 2,5-DIMETHYLTHIOPHENE, 638-02-8, Thiophene, 2,5-dimethyl-, 2,5-dimethyl-thiophene, UNII-V6DDX6WB12, V6DDX6WB12, MFCD00005452, EINECS 211-313-9, NSC-60689, DTXSID2074295, NSC 60689, NSC60689, 2,5 Dimethylthiophene, Thiophene,5-dimethyl-, 2,5-dimethyl thiophene, Thiophene, 2,5dimethyl, SCHEMBL64283, 2 pound not5-Dimethylthiophene, DTXCID0044103, 2,5-Dimethylthiophene, >=98%, 2,5-Dimethylthiophene, 98.5%, CHEBI:167073, AKOS000121512, AKOS016017809, PS-3263, AC-18077, SY018010, 2,5-Dimethylthiophene, analytical standard, DB-054553, CS-0022382, D1591, NS00022605, EN300-21089, F11266, 2,5-Dimethylthiophene, purum, >=98.0% (GC), Q27291590, F0001-1465, 211-313-9 |
|---|---|
| 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 | Cccccs5)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Thiophenes |
| Description | Odorant used in food flavouring. 2,5-Dimethylthiophene is found in garden onion and soft-necked garlic. |
| Scaffold Graph Node Level | C1CCSC1 |
| Classyfire Subclass | 2,5-disubstituted thiophenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 53.2 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethylthiophene |
| Class | Thiophenes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 2,5-disubstituted thiophenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8S |
| Scaffold Graph Node Bond Level | c1ccsc1 |
| Inchi Key | GWQOOADXMVQEFT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Synonyms | 2,5-Dimethyl-thiophene, Thiophene, 2,5-dimethyl-, 2,5-dimethyl-thiophene, 2,5-dimethylthiophene, thiophene, 2,5-dimethyl- |
| Esol Class | Soluble |
| Functional Groups | csc |
| Compound Name | 2,5-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/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 |
| Smiles | CC1=CC=C(S1)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 2,5-disubstituted thiophenes |
- 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 Sativum (Plant) Rel Props:Source_db:fooddb_chem_all