Methyl (methylthio)acetate
PubChem CID: 85522
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| Compound Synonyms | Methyl (methylthio)acetate, 16630-66-3, Methyl 2-(methylthio)acetate, methyl 2-methylsulfanylacetate, Acetic acid, (methylthio)-, methyl ester, methyl 2-(methylsulfanyl)acetate, Acetic acid, 2-(methylthio)-, methyl ester, Methyl (methylithio)acetate, methyl methylthioacetate, (Methylthio)acetic Acid Methyl Ester, UNII-GN58C28ML9, GN58C28ML9, METHYL(METHYLTHIO)ACETATE, EINECS 240-683-4, Methyl (methylsulfanyl)acetate, FEMA NO. 4003, DTXSID20168090, METHYL METHYLSULFANYLACETATE, METHYL (METHYLTHIO)ACETATE [FHFI], METHYLSULFANYLACETIC ACID METHYL ESTER, methyl 2-(methyl thio) acetate, MFCD00039809, methyl (methylthio) acetate, methyl 3-methylthio acetate, Methyl S-methylthioglycolate, methyl 2-methylsulanylacetate, Methyl (methylmercapto)acetate, Methyl (methylthio)acetate, FG, SCHEMBL1780903, DTXCID1090581, Methyl (methylsulfanyl)acetate #, CHEBI:173329, Methyl (methylthio)acetate, 97%, Methyl (methylthio)acetate, 98%, BBL104387, STL558659, AKOS005259026, methylsulfanyl-acetic acid methyl ester, FS-3864, DB-030006, M2296, NS00021737, EN300-62323, D87959, Q27279184, 240-683-4 |
|---|---|
| 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 | CSCC=O)OC |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | It is used as a food additive |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 62.7 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-methylsulfanylacetate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8O2S |
| Inchi Key | HZYCAKGEXXKCDM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (Methylthio)acetic acid, Acetic acid, (methylthio)-, methyl ester, Methyl (methylithio)acetate, Methyl (methylmercapto)acetate, Methyl (methylsulfanyl)acetate, Methyl (methylthio)acetate, Methyl 2-(methylthio)acetate, Methyl methylthioacetate, Methyl s-methylthioglycolate, S-Methylthioglycolate, Methyl 2-(methylthio)acetic acid, (methylthio)Acetic acid, Methyl S-methylthioglycolate, Methyl 2-(methylsulfanyl)acetic acid, Methyl 2-(methylsulphanyl)acetate, Methyl 2-(methylsulphanyl)acetic acid, methyl methylthioacetate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O, CSC |
| Compound Name | Methyl (methylthio)acetate |
| Kingdom | Organic compounds |
| Exact Mass | 120.025 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 120.025 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 120.17 |
| 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 |
| Inchi | InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3 |
| Smiles | COC(=O)CSC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methyl esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248