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3,4-Dimethylthiophene

PubChem CID: 79089

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Compound Synonyms 3,4-Dimethylthiophene, 632-15-5, Thiophene, 3,4-dimethyl-, 3,4-dimethyl-thiophene, UNII-96Q084Q43E, MFCD01764731, 96Q084Q43E, FEMA NO. 4645, CHEBI:89511, DTXSID40212549, SCHEMBL129408, 3 pound not4-Dimethylthiophene, FEMA 4645, DTXCID20135040, AAA63215, GEO-01227, AKOS006229686, CS-W005271, AS-47616, SY100626, DB-024759, DB-193555, NS00121690, EN300-86409, F14672, Q27161705, 874-601-9
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 Cccscc5C
Heavy Atom Count 7.0
Classyfire Class Heteroaromatic compounds
Description Odorant used in food flavouring. 3,4-Dimethylthiophene is found in garden onion.
Scaffold Graph Node Level C1CCSC1
Isotope Atom Count 0.0
Molecular Complexity 53.2
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3,4-dimethylthiophene
Prediction Hob 1.0
Class Heteroaromatic compounds
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 2.3
Superclass Organoheterocyclic compounds
Gsk 4 400 Rule True
Molecular Formula C6H8S
Scaffold Graph Node Bond Level c1ccsc1
Prediction Swissadme 0.0
Inchi Key GPSFYJDZKSRMKZ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3333333333333333
Logs -3.068
Rotatable Bond Count 0.0
Logd 2.815
Synonyms 3,4-Dimethyl-thiophene, Thiophene, 3,4-dimethyl-, 3,4-dimethyl-thiophene, 3,4-dimethylthiophene, thiophene, 3-4-dimethyl
Substituent Name Heteroaromatic compound, Thiophene, Hydrocarbon derivative, Aromatic heteromonocyclic compound
Esol Class Soluble
Functional Groups csc
Compound Name 3,4-Dimethylthiophene
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 -2.5320928285714284
Inchi InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3
Smiles CC1=CSC=C1C
Nring 1.0
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Heteroaromatic compounds

  • 1. Outgoing r'ship FOUND_IN to/from Allium Ampeloprasum (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Allium Angulosum (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Allium Ascalonicum (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Allium Azureum (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Allium Carolinianum (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Allium Chinense (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Allium Consanguineum (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Allium Fistulosum (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Allium Hookeri (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Allium Humile (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Allium Macleanii (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Allium Macrostemon (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Allium Monspessulanum (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Allium Neapolitanum (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Allium Nutans (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Allium Przewalskianum (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Allium Rhabdotum (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Allium Rosenorum (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Allium Sativum (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Allium Schoenoprasum (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Allium Stipitatum (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Allium Stracheyi (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Allium Tuberosum (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Allium Ursinum (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Allium Victorialis (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Allium Wallichii (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776
  • 29. Outgoing r'ship FOUND_IN to/from Cepa Alba (Plant) Rel Props:Reference:
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