Kahweofuran
PubChem CID: 526931
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| Compound Synonyms | Kahweofuran, 26693-24-3, 6-methyl-2,3-dihydrothieno[2,3-c]furan, 2,3-dihydro-6-methylthieno[2,3-c]furan, 2,3-dihydro-6-methyl-thieno[2,3c]furan, Bicyclo[3.3.0]-3-oxa-8-thia-1,4-octadiene, 2-methyl, Thieno(2,3-c)furan, 2,3-dihydro-6-methyl-, SCHEMBL2081489, DTXSID10949512, CHEBI:173587, 6-methyl-2,3-dihydrothieno[2,3-c]uran, 6-methyl-2,3-dihydro-thieno[2,3-c]furan, Thieno[2,3-c]furan, 2,3-dihydro-6-methyl, 6-METHYL-2H,3H-THIENO[2,3-C]FURAN, 4-Methyl-3-oxa-6-thiabicyclo[3.3.0]octa-1,4-diene |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Deep Smiles | Ccoccc5SCC5 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Thioethers |
| Description | Constituent of the aroma of roasted coffee. Kahweofuran is found in coffee and coffee products. |
| Scaffold Graph Node Level | C1CC2COCC2S1 |
| Classyfire Subclass | Aryl thioethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 115.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methyl-2,3-dihydrothieno[2,3-c]furan |
| Class | Thioethers |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.9 |
| Superclass | Organosulfur compounds |
| Subclass | Aryl thioethers |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8OS |
| Scaffold Graph Node Bond Level | c1occ2c1CCS2 |
| Inchi Key | WQOKVCDOEDFSAJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,3-dihydro-6-methyl-thieno[2,3c]furan, 4-Methyl-3-oxa-6-thiabicyclo[3.3.0]octa-1,4-diene, Bicyclo[3.3.0]-3-oxa-8-thia-1,4-octadiene, 2-methyl, Kahweofuran, Thieno[2,3-c]furan, 2,3-dihydro-6-methyl, 2,3-dihydro-6-Methyl-thieno[2,3C]furan, bicyclo[3.3.0]-3-Oxa-8-thia-1,4-octadiene, 2-methyl, thieno[2,3-c]Furan, 2,3-dihydro-6-methyl, kahweofuran |
| Esol Class | Soluble |
| Functional Groups | cSC, coc |
| Compound Name | Kahweofuran |
| Kingdom | Organic compounds |
| Exact Mass | 140.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.03 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 140.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H8OS/c1-5-7-6(4-8-5)2-3-9-7/h4H,2-3H2,1H3 |
| Smiles | CC1=C2C(=CO1)CCS2 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl thioethers |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:ISBN:9788172360481