3-Methylthiophene
PubChem CID: 12024
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| Compound Synonyms | 3-METHYLTHIOPHENE, 616-44-4, Thiophene, 3-methyl-, 3-Thiotolene, 3-methyl-thiophene, beta-Methylthiophene, Methyl-3-thiophene, CCRIS 2937, b-Thiotolene, FK9ID0X5QV, EINECS 210-482-6, NSC 65439, BRN 0001300, .beta.-Methylthiophene, 3-THIENYLMETHANE, UNII-FK9ID0X5QV, MFCD00005470, NSC-65439, DTXSID8060666, 5-17-01-00331 (Beilstein Handbook Reference), 84928-92-7, P3MT, 3Thiotolene, betaMethylthiophene, 3-methyl thiophene, Thiophene, 3methyl, 3-Methylthiophene, 98%, WLN: T5SJ C1, DTXCID7043083, CHEBI:89007, NSC65439, 3-Methylthiophene, analytical standard, AKOS009156543, PS-9336, DB-053956, M0440, NS00022510, EN300-55387, Q27161143, F0001-1633 |
|---|---|
| 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 | Cccscc5 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Maillard product, present in roast coffee aroma. 3-Methylthiophene is found in coffee and coffee products and guava. |
| Scaffold Graph Node Level | C1CCSC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 43.2 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylthiophene |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H6S |
| Scaffold Graph Node Bond Level | c1ccsc1 |
| Inchi Key | QENGPZGAWFQWCZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Synonyms | 3-Methyl-thiophene, 3-Thiotolene, b-Thiotolene, Beta-methylthiophene, Methyl-3-thiophene, P3MT, Poly(3-methylthiophene), Thiophene, 3-methyl-, Thiophene, 3-methyl-, homopolymer, beta-Methylthiophene, 3-methyl-thiophene |
| Substituent Name | Heteroaromatic compound, Thiophene, Hydrocarbon derivative, Aromatic heteromonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | csc |
| Compound Name | 3-Methylthiophene |
| Kingdom | Organic compounds |
| Exact Mass | 98.019 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.019 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 98.17 |
| 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/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3 |
| Smiles | CC1=CSC=C1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all