S-propyl thioacetate
PubChem CID: 61295
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| Compound Synonyms | S-Propyl thioacetate, 2307-10-0, S-Propyl ethanethioate, S-N-PROPYL THIOACETATE, Propyl thioacetate, Ethanethioic acid, S-propyl ester, Propyl thiolacetate, S-N-Propylthioacetate, Acetic acid, thio-, S-propyl ester, FEMA No. 3385, 1-(propylsulfanyl)ethan-1-one, UNII-Y7284NZ6EP, N-PROPYL THIO ACETATE, Y7284NZ6EP, EINECS 218-984-7, FEMA 3385, PROPYL THIOACETATE [FHFI], DTXSID30177638, Thioacetic acid S-n-propyl ester, MFCD00039937, S-Propyl thioacetic acid, S-Propyl ethanethioate #, SCHEMBL1532586, Thioacetic Acid S-Propyl Ester, thio-acetic acid S-propyl ester, 1-(Propylsulphanyl)ethan-1-one, DTXCID90100129, CHEBI:173442, S-Propyl ethanethioate, AldrichCPR, AKOS006228580, ETHANETHIOIC ACID S-PROPYL ESTER, LS-13068, CS-0197063, NS00021884, P1716, D92148, A816553, Q27294326 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCSC=O)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Thiocarboxylic acids and derivatives |
| Description | Flavouring ingredient |
| Classyfire Subclass | Thioesters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 61.1 |
| 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-propyl ethanethioate |
| Prediction Hob | 1.0 |
| Class | Thiocarboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.6 |
| Superclass | Organic acids and derivatives |
| Subclass | Thioesters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBWFWBJCYMBZEY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -1.717 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.246 |
| Synonyms | Acetic acid, thio-, s-propyl ester, Ethanethioic acid, s-propyl ester, FEMA 3385, N-propyl thio acetate, Propyl thioacetate, Propyl thiolacetate, S-n-propylthioacetate, S-propyl ethanethioate, S-Propyl thioacetate, S-Propyl thioacetic acid, Acetic acid, thio-, S-propyl ester, Ethanethioic acid, S-propyl ester, N-Propyl thio acetate, S-N-Propylthioacetate, S-Propyl ethanethioate, 1-(Propylsulphanyl)ethan-1-one, s-propyl thioacetate |
| Esol Class | Very soluble |
| Functional Groups | CSC(C)=O |
| Compound Name | S-propyl thioacetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 118.045 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 118.045 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 118.2 |
| 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 | -1.3513462 |
| Inchi | InChI=1S/C5H10OS/c1-3-4-7-5(2)6/h3-4H2,1-2H3 |
| Smiles | CCCSC(=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Thioesters |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205