S-Methyl thioacetate
PubChem CID: 73750
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| Compound Synonyms | S-Methyl thioacetate, 1534-08-3, S-Methyl ethanethioate, Ethanethioic acid, S-methyl ester, Methylthioacetate, Methanethiol acetate, Thioacetic acid S-methyl ester, S-METHYLTHIOACETATE, methyl ethanethioate, Methyl thiolacetate, CH3C(O)SCH3, Acetic acid, thio-, S-methyl ester, PF2D4MWX79, 1-(methylsulfanyl)ethan-1-one, EINECS 216-252-1, S-METHYLTHIOACETIC ACID, Ethanethioic acid, methyl ester, DTXSID3073264, FEMA NO. 3876, CHEBI:51280, S-METHYL THIOACETATE [FHFI], UNII-PF2D4MWX79, AcSMe, MFCD00014989, S-Methyl ethanethioate #, DTXCID8034956, FEMA 3876, DTXCID20285251, S-Methyl thioacetate, AldrichCPR, AKOS006229807, CS-0154991, M2286, NS00021690, S-Methyl thioacetate, natural, >=96%, FG, D82067, EN300-7016730, Q27104783, 216-252-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CSC=O)C |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Thiocarboxylic acids and derivatives |
| Description | Found in melon, strawberry, passion fruit, onion, cheese, cooked meats, beer, whiskies, wines and coffee. Flavouring agent |
| Classyfire Subclass | Thioesters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 42.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | S-methyl ethanethioate |
| Prediction Hob | 1.0 |
| Class | Thiocarboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.7 |
| Superclass | Organic acids and derivatives |
| Subclass | Thioesters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H6OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | OATSQCXMYKYFQO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.801 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 0.41 |
| Synonyms | Acetic acid, thio-, s-methyl ester, CH3C(O)SCH3, Ethanethioate, S-methyl ester, Ethanethioic acid, methyl ester, Ethanethioic acid, s-methyl ester, FEMA 3876, Methanethiol acetate, Methanethiol acetic acid, Methyl ethanethioate, Methyl ethanethioic acid, Methyl thioacetate, Methyl thioacetic acid, Methyl thiolacetate, Methylthioacetate, Methylthioacetic acid, S-methyl ethanethioate, S-Methyl thioacetate, Thioacetate S-methyl ester, Thioacetic acid s-methyl ester, Ethanethioic acid, S-methyl ester, Thioacetic acid S-methyl ester, S-Methyl thioacetic acid, Acetic acid, thio-, S-methyl ester, S-Methyl ethanethioate, s-methyl thioacetate |
| Substituent Name | Thiocarboxylic acid ester, Sulfenyl compound, Thioether, Carboxylic acid derivative, Hydrocarbon derivative, Organosulfur compound, Organooxygen compound, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CSC(C)=O |
| Compound Name | S-Methyl thioacetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 90.0139 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 90.0139 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 90.15 |
| 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 | -0.7487113999999999 |
| Inchi | InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3 |
| Smiles | CC(=O)SC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Thioesters |
- 1. Outgoing r'ship
FOUND_INto/from Fragaria Ananassa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fragaria Chiloensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Fragaria Indica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Fragaria Nilgherrensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Fragaria Nubicola (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Fragaria X (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643673 - 9. Outgoing r'ship
FOUND_INto/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106