Methyl 2-(methylthio)-butyrate
PubChem CID: 560572
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| Compound Synonyms | Methyl 2-(methylthio)butyrate, 51534-66-8, methyl 2-methylsulfanylbutanoate, Methyl 2-(methylthio)-butyrate, METHYL2-(METHYLTHIO)BUTYRATE, Methyl 2-(methylsulfanyl)butanoate, 9SE19X9J2G, 2-(Methylthio)-butanoic acid methyl ester, Butanoic acid, 2-(methylthio)-, methyl ester, Methyl alpha-(methylsulfanyl)butyrate, (+/-)-Butanoic acid, 2-(methylthio)-, methyl ester, Butanoic acid, 2-(methylthio)-, methyl ester, (+/-)-, methyl 2-(methylthio)butanoate, METHYL .ALPHA.-(METHYLSULFANYL)BUTYRATE, UNII-9SE19X9J2G, 2-(Methylthio)butyric acid methyl ester, methyl 2-methylsulanylbutanoate, SCHEMBL4825618, FEMA 3708, methyl 2-(methyl thio) butyrate, DTXSID60866205, CHEBI:165635, LMFA07010938, MFCD00013393, Methyl 2-(methylsulfanyl)butanoate #, AKOS015950891, DB-051979, CS-0453193, Q27273057 |
|---|---|
| Topological Polar Surface Area | 51.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | Methyl 2-(methylthio)butyrate is a flavouring ingredient. It is found in milk and milk products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 93.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-methylsulfanylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 1.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Molecular Formula | C6H12O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBYSEUNXLXTEAN-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.672 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.152 |
| Synonyms | FEMA 3708, Methyl 2-(methylthio)butyrate |
| Substituent Name | Fatty acid ester, Methyl ester, Carboxylic acid ester, Dialkylthioether, Sulfenyl compound, Thioether, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organosulfur compound, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Compound Name | Methyl 2-(methylthio)-butyrate |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5849073999999999 |
| Inchi | InChI=1S/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3 |
| Smiles | CCC(C(=O)OC)SC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Assafoetida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ferula Fukanensis (Plant) Rel Props:Source_db:cmaup_ingredients