2-Ethylthiophene
PubChem CID: 13388
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| Compound Synonyms | 2-ETHYLTHIOPHENE, 872-55-9, Thiophene, 2-ethyl-, o-Ethylthiophene, 2-ethyl-thiophene, MFCD00005461, ETHYLTHIOPHENE, EINECS 212-830-2, E5616Q8745, DTXSID90862452, UNII-E5616Q8745, 2-Ethylthiophene, 97%, SCHEMBL91161, DTXCID40811213, 2-Ethylthiophene, 2-ethylthiophene, 2-Ethylthiophene, analytical standard, AKOS005257557, CS-W013654, FE34625, AC-16553, SY048489, DB-056989, E0380, NS00042593, EN300-21167, D90498, Q27276886, F0001-2170, 212-830-2 |
|---|---|
| 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 | CCccccs5 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Maillard product, present in roast meat aroma. 2-Ethylthiophene is found in animal foods and guava. |
| Scaffold Graph Node Level | C1CCSC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 52.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethylthiophene |
| Prediction Hob | 1.0 |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8S |
| Scaffold Graph Node Bond Level | c1ccsc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCCCMAAJYSNBPR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.736 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.744 |
| Synonyms | 2-Ethyl-thiophene, Ethylthiophene, Histaminol, Thiophene, 2-ethyl-, 2-ethyl-thiophene |
| Esol Class | Soluble |
| Functional Groups | csc |
| Compound Name | 2-Ethylthiophene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -2.8062928285714284 |
| Inchi | InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3 |
| Smiles | CCC1=CC=CS1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205 - 3. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all