2-Methylthiophene
PubChem CID: 11126
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-METHYLTHIOPHENE, 554-14-3, Thiophene, 2-methyl-, 2-methyl thiophene, alpha-Methylthiophene, CCRIS 2936, 2-methyl-thiophene, 2-Methylthiacyclopentadiene, 2-thiotolene, 2-methylthiophen, EINECS 209-063-0, BRN 0103734, AI3-15911, 7115JAP77A, MFCD00005451, .ALPHA.-METHYLTHIOPHENE, DTXSID3060291, FEMA NO. 4928, CHEBI:141567, 25154-40-9, Thiophene, methyl-, C5H6S, UNII-7115JAP77A, a-Thiotolene, alphaMethylthiophene, Thiophene, 2methyl, 5-Methyl-2-thiophene, 2-Methylthiophene, 98%, 2-Methylthiophene (Standard), DTXCID7041883, BCP27458, HY-W010615R, STR03626, 2-Methylthiophene, analytical standard, AKOS000120897, CS-W011331, HY-W010615, AC-16543, PD158284, DB-052725, M0635, NS00022367, EN300-20445, A15646, F10310, Q15632818, F0001-1454, 2-Methylthiophene, certified reference material, TraceCERT(R), 209-063-0 |
|---|---|
| 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 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Maillard product, present in roast beef and coffee aromas. 2-Methylthiophene is found in coffee and coffee products, animal foods, 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;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-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 | XQQBUAPQHNYYRS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Synonyms | 2-Methylthiacyclopentadiene, a-Thiotolene, 2-Methylthiophen, 2-Thiotolene, 2-methyl-thiophene |
| Substituent Name | Heteroaromatic compound, Thiophene, Hydrocarbon derivative, Aromatic heteromonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | csc |
| Compound Name | 2-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/c1-5-3-2-4-6-5/h2-4H,1H3 |
| Smiles | CC1=CC=CS1 |
| 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