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Ethyl 3-(methylthio)propionate

PubChem CID: 61592

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Compound Synonyms 13327-56-5, Ethyl 3-(methylthio)propionate, Ethyl 3-(methylthio)propanoate, Ethyl 3-methylthiopropionate, Propanoic acid, 3-(methylthio)-, ethyl ester, ethyl 3-methylsulfanylpropanoate, Ethyl methyl mercaptopropionate, Ethyl 3-(methylsulfanyl)propanoate, 3-(Methylthio)propanoic acid ethyl ester, FEMA No. 3343, 3-(Methylthio)propionic acid ethylester, UNII-1AVT374NII, 1AVT374NII, Ethyl beta-methylthiopropionate, Ethyl 3-methylmercaptopropionate, Ethyl methylthiopropanoate, Propionic acid, 3-(methylthio)-, ethyl ester, EINECS 236-370-7, NSC 165650, NSC-165650, ethyl 3-methylthiopropanoate, 3-(Methylthio)propionic Acid Ethyl Ester, DTXSID2065414, CHEBI:87503, FEMA 3343, Ethyl .beta.-methylthiopropionate, Ethyl 3-(methylmercapto)propionate, ETHYL 3-METHYLTHIOPROPIONATE [FCC], ETHYL 3-METHYLTHIOPROPIONATE [FHFI], MFCD00039900, SCHEMBL1448036, Ethyl beta -methylthiopropionate, DTXCID0034142, Ethyl 3-methylthiopropionic acid, DTXCID70392782, Ethyl methyl mercaptopropionic acid, Ethyl 3-(methylthio)propanoic acid, Ethyl 3-(methylthio)propionic acid, Ethyl 3-methylmercaptopropionic acid, 3-(Methylthio)propanoate ethyl ester, NSC165650, AKOS008901304, CS-W010980, AS-66120, DB-042172, E0793, NS00021607, D90571, EN300-7055735, Ethyl 3-(methylthio)propionate, >=99%, FCC, FG, Q27159679
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 51.6
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Wax monoesters
Deep Smiles CSCCC=O)OCC
Heavy Atom Count 9.0
Classyfire Class Carboxylic acids and derivatives
Description Isolated from pineapple (Ananas comosus), melon, passion fruit and other fruitsand is) also present in alcoholic beverages and Parmesan cheese. Flavouring ingredient. Ethyl 3-(methylthio)propanoate is found in many foods, some of which are milk and milk products, pineapple, fruits, and alcoholic beverages.
Classyfire Subclass Carboxylic acid derivatives
Isotope Atom Count 0.0
Molecular Complexity 83.1
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name ethyl 3-methylsulfanylpropanoate
Prediction Hob 1.0
Class Carboxylic acids and derivatives
Veber Rule True
Classyfire Superclass Organic acids and derivatives
Xlogp 1.1
Superclass Organic acids and derivatives
Subclass Carboxylic acid derivatives
Gsk 4 400 Rule True
Molecular Formula C6H12O2S
Prediction Swissadme 0.0
Inchi Key YSNWHRKJEKWJNY-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8333333333333334
Logs -2.116
Rotatable Bond Count 5.0
Logd 1.581
Synonyms 3-(Methylthio)propanoic acid ethyl ester, 3-(Methylthio)propionic acid ethylester, Ethyl 3-(methylsulfanyl)propanoate, Ethyl 3-(methylthio)propanoate, Ethyl 3-(methylthio)propionate, Ethyl 3-methylmercaptopropionate, Ethyl 3-methylthiopropanoate, Ethyl beta -methylthiopropionate, Ethyl beta-methylthiopropionate, Ethyl methyl mercaptopropionate, Ethyl methylthiopropanoate, FEMA 3343, Propanoic acid, 3-(methylthio)-, ethyl ester, Propionic acid, 3-(methylthio)-, ethyl ester, Ethyl 3-(methylmercapto)propionate, 3-(Methylthio)propanoate ethyl ester, Ethyl 3-(methylmercapto)propionic acid, Ethyl methyl mercaptopropionic acid, Ethyl 3-(methylthio)propanoic acid, Ethyl 3-(methylthio)propionic acid, Ethyl 3-methylmercaptopropionic acid, 3-(methylthio)Propionic acid ethylester, Ethyl 3-methylthiopropionic acid, ethyl 3-(methy1thio)propanoate, ethyl 3-(methylthio)propanoate, ethyl 3-methyl thiopropionate, ethyl-β-methyl- thiopropionate
Esol Class Very soluble
Functional Groups COC(C)=O, CSC
Compound Name Ethyl 3-(methylthio)propionate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 148.056
Formal Charge 0.0
Monoisotopic Mass 148.056
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 148.23
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -1.1031073999999998
Inchi InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3
Smiles CCOC(=O)CCSC
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Carboxylic acid esters
Np Classifier Superclass Fatty esters

  • 1. Outgoing r'ship FOUND_IN to/from Ananas Comosas (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Ananas Comosus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9700533
  • 4. Outgoing r'ship FOUND_IN to/from Bromelia Ananas (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100608
  • 6. Outgoing r'ship FOUND_IN to/from Vitis Adnata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Vitis Amurensis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Vitis Araneosus (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Vitis Betulifolia (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Vitis Bifurcate (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Vitis Carnosa (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Vitis Coignetiae (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Vitis Heyneana (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Vitis Indica (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Vitis Labrusca (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Vitis Lanata (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Vitis Latifolia (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Vitis Pallida (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Vitis Pedata (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Vitis Planicaulis (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Vitis Quadrangularis (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Vitis Repens (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Vitis Rugosa (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Vitis Setosa (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Vitis Silvestris (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Vitis Tomentosa (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Vitis Trifolia (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Vitis Vulpina (Plant) Rel Props:Reference:
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