1-(Methylthio)-3-pentanone
PubChem CID: 522224
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| Compound Synonyms | 1-(Methylthio)-3-pentanone, 66735-69-1, 3-Pentanone, 1-(methylthio)-, 1-(Methylthio)pentan-3-one, 1-methylsulfanylpentan-3-one, Ethyl 2-(methylthio)ethyl ketone, 1-(methylsulfanyl)pentan-3-one, 1D904C7W5B, DTXSID80334890, UNII-1D904C7W5B, 1-methylthio-3-pentanone, 1-Methylthiopentan-3-one, 1-(methyl thio)-3-pentanone, SCHEMBL12943418, DTXCID80285979, LEZZIANNWFYCND-UHFFFAOYSA-N, 1-(Methylsulfanyl)-3-pentanone #, AKOS013484784, NS00123112, Q27252274, 800-020-7 |
|---|---|
| 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 | CSCCC=O)CC |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 1-methylthiopentan-3-one is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 1-methylthiopentan-3-one is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 1-methylthiopentan-3-one can be found in kohlrabi, which makes 1-methylthiopentan-3-one a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 70.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methylsulfanylpentan-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEZZIANNWFYCND-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-(Methylsulfanyl)-3-pentanone, 1-(Methylthio)pentan-3-one, 3-Pentanone, 1-(methylthio)-, 1-methylthiopentan-3-one |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CSC |
| Compound Name | 1-(Methylthio)-3-pentanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 132.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 132.061 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 132.23 |
| 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 |
| Esol | -1.0258136 |
| Inchi | InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3 |
| Smiles | CCC(=O)CCSC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all