Methylthiomethyl Acetate
PubChem CID: 167540
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| Compound Synonyms | 16437-69-7, Methylthiomethyl Acetate, Acetic Acid Methylthiomethyl Ester, Methylsulfanylmethyl Acetate, (methylsulfanyl)methyl acetate, Methanol, 1-(methylthio)-, 1-acetate, Methanol, (methylthio)-, acetate, MFCD00075528, (Methylthio)methyl acetate, SCHEMBL2951968, DTXSID50936941, LCUMNXCSNFGGGH-UHFFFAOYSA-N, AKOS025396853, BS-43907, DB-229752, A1368, CS-0316444, D88428, 672-764-9 |
|---|---|
| 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 | CSCOC=O)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Thioacetals |
| Classyfire Subclass | Monothioacetals |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 62.7 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methylsulfanylmethyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8O2S |
| Inchi Key | LCUMNXCSNFGGGH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | acetic acid methyl-thio-methyl ester |
| Esol Class | Very soluble |
| Functional Groups | CSCOC(C)=O |
| Compound Name | Methylthiomethyl Acetate |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H8O2S/c1-4(5)6-3-7-2/h3H2,1-2H3 |
| Smiles | CC(=O)OCSC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9780896038776