Methyl 3-methylthiopropionate
PubChem CID: 61641
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| Compound Synonyms | Methyl 3-(methylthio)propionate, 13532-18-8, Methyl 3-methylthiopropionate, Methyl 3-(methylthio)propanoate, methyl 3-methylsulfanylpropanoate, Methyl-3-(methylthio)propionate, Propanoic acid, 3-(methylthio)-, methyl ester, Methyl beta-methiopropionate, Propionic acid, 3-(methylthio)-, methyl ester, Methyl 3-(methylsulfanyl)propanoate, FEMA No. 2720, Methyl beta-methylthiopropionate, Methyl beta-methylmercaptopropionate, methyl 3-methylthiopropanoate, NSC 76415, 3-(Methylthio)propanoic acid methyl ester, Methyl 3-(methylmercapto)propionate, EINECS 236-883-6, NSC-76415, METHYL3-(METHYLTHIO)PROPIONATE, 28913SS9T9, AI3-36712, DTXSID0047402, Methyl-3-methylmercaptopropionate, methyl-3-(methylthio) propionate, Methyl .beta.-methylthiopropionate, METHYL (METHYLTHIO)PROPIONATE, METHYL-3-METHYLTHIOPROPIONATE, Methyl .beta.-methylmercaptopropionate, METHYL-3-METHYLTHIOPROPIONATE [FCC], METHYL 3-METHYLTHIOPROPIONATE [FHFI], Methyl ester of 3-(methylthio)propanoic acid, Propionic acid, 3-(methylthio)-, methyl ester (8CI), UNII-28913SS9T9, MFCD00008565, 3-(Methylthio)propionic Acid Methyl Ester, Methyl methylthiopropanoate, SCHEMBL857398, CHEMBL119603, methyl 3-methylsulanylpropanoate, DTXCID8027402, DMMJVMYCBULSIS-UHFFFAOYSA-, FEMA 2720, Methyl beta -methylthiopropionate, CHEBI:173552, NSC76415, Methyl beta -methylmercaptopropionate, 2-Methoxycarbonylethyl methyl sulfide, AKOS008902908, Methyl 3-(methylthio)propionate, 98%, AS-60592, 3-Methylsulfanyl-propionic acid methyl ester, CS-0128902, M0862, NS00015532, E75865, Methyl 3-(methylthio)propionate, >=98%, FG, EN300-6488059, Q27254289, InChI=1/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3, 236-883-6 |
|---|---|
| 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 | Thia fatty acids |
| Deep Smiles | CSCCC=O)OC |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Methyl 3-(methylthio)propanoate, also known as 3-methylsulfanyl-propionic acid methyl ester or methyl beta -methylmercaptopropionate, is a member of the class of compounds known as methyl esters. Methyl esters are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl 3-(methylthio)propanoate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl 3-(methylthio)propanoate is a sweet, garlic, and onion tasting compound found in alcoholic beverages and fruits, which makes methyl 3-(methylthio)propanoate a potential biomarker for the consumption of these food products. Methyl 3-(methylthio)propanoate exists in all eukaryotes, ranging from yeast to humans. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 72.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-methylsulfanylpropanoate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.7 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMMJVMYCBULSIS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 4.0 |
| Synonyms | Methyl 3-(methylthio)propanoic acid, 3-Methylsulfanyl-propionic acid methyl ester, 3-Methylsulfanyl-propionate methyl ester, 3-Methylsulphanyl-propionate methyl ester, 3-Methylsulphanyl-propionic acid methyl ester, 3-(Methylthio)propanoic acid methyl ester, FEMA 2720, Methyl 3-(methylmercapto)propionate, Methyl 3-(methylsulfanyl)propanoate, Methyl 3-(methylthio)propionate, Methyl 3-methylthiopropanoate, Methyl 3-methylthiopropionate, Methyl beta -methylmercaptopropionate, Methyl beta -methylthiopropionate, Methyl beta-methiopropionate, Methyl beta-methylmercaptopropionate, Methyl beta-methylthiopropionate, Methyl ester OF 3-(methylthio)propanoic acid, Methyl methylthiopropanoate, Methyl-3-(methylthio)propionate, Methyl-3-methylmercaptopropionate, Propanoic acid, 3-(methylthio)-, methyl ester, Propionic acid, 3-(methylthio)-, methyl ester, Propionic acid, 3-(methylthio)-, methyl ester (8ci), Methyl 3-(methylsulfanyl)propanoic acid, Methyl 3-(methylsulphanyl)propanoate, Methyl 3-(methylsulphanyl)propanoic acid, Methyl-b-methylthiopropionate, Methyl-b-methylthiopropionic acid, Methyl-beta-methylthiopropionic acid, Methyl-β-methylthiopropionate, Methyl-β-methylthiopropionic acid, 2-methyl-3-methylthio-propanoate, methyl 3-(methylthio)propanoate, methyl 3-methylthiopropionate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O, CSC |
| Compound Name | Methyl 3-methylthiopropionate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 134.04 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.04 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 134.2 |
| 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 | -0.84904 |
| Inchi | InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3 |
| Smiles | COC(=O)CCSC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methyl esters |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9700533 - 3. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991 - 4. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279