3-(Methylthio)propyl acetate
PubChem CID: 85519
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| Compound Synonyms | 3-(Methylthio)propyl acetate, 16630-55-0, 3-Methylthiopropyl acetate, 3-methylsulfanylpropyl acetate, 3-(methylsulfanyl)propyl acetate, 1-Propanol, 3-(methylthio)-, acetate, 1-Propanol, 3-(methylthio)-, 1-acetate, IGN6YR3CJE, methionyl acetate, 3-(Methylthio)propylacetate, Acetic Acid 3-(Methylthio)propyl Ester, EINECS 240-679-2, FEMA NO. 3883, DTXSID90168087, 3-ACETOXYPROPYL METHYL SULFIDE, 3-(METHYLTHIO)PROPYL ACETATE [FHFI], UNII-IGN6YR3CJE, MFCD00053113, SCHEMBL3505159, DTXCID2090578, CHEBI:87281, FEMA 3883, AKOS006271814, AS-15965, CS-0138138, M2386, NS00021734, D91595, Q27159486, 240-679-2 |
|---|---|
| Topological Polar Surface Area | 51.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | Found in apple, melon, pineapple, beer, whisky and wine. Flavouring agent |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 83.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylsulfanylpropyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C6H12O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPZQTNIAYMRVMF-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.8 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.205 |
| Synonyms | 1-Propanol, 3-(methylthio)-, acetate, 3-(Methylthio)propyl acetate, FEMA 3883, Methionol acetate |
| Compound Name | 3-(Methylthio)propyl acetate |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1346074000000002 |
| Inchi | InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3 |
| Smiles | CC(=O)OCCCSC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients