4-Methylthio-2-butanone
CNP0353152.0 · C5H10OS · View on COCONUT ↗
Identifiers
| Name | 4-Methylthio-2-butanone |
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| IUPAC Name | 4-methylsulfanylbutan-2-one |
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| COCONUT ID | CNP0353152.0 |
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| CAS | 34047-39-7 |
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| InChIKey | DRGHCRKOWMAZAO-UHFFFAOYSA-N |
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| InChI | InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3 |
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| SMILES | CSCCC(C)=O |
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Properties
| Molecular Formula | C5H10OS |
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| Molecular Weight | 118.20 |
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| Exact Mass | 118.04524 |
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| Log P (ALogP) | 1.33 |
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| TPSA | 17.07 |
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| H-Bond Donors / Acceptors | 0 / 2 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.56 |
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| NP-likeness | -0.56 |
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Classification
| NP Pathway | Fatty acids |
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| NP Superclass | Fatty acyls |
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| NP Class | Oxygenated hydrocarbons |
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| Chemical Superclass | Organic oxygen compounds |
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| Chemical Class | Organooxygen compounds |
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| Chemical Subclass | Carbonyl compounds |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
