3-(METHYLTHIO)-2-BUTANONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 53475-15-3 |
| JECFA number: | 1688 |
| FEMA number: | 4181 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4- JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 103788 |
| IUPAC Name | 3-methylsulfanylbutan-2-one |
| InChI | InChI=1S/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3 |
| InChI Key | HFVLNCDRAMUMCC-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(=O)C)SC |
| Molecular Formula | C5H10OS |
| Wikipedia | 3-(methylthio)-2-butanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 118.194 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 70.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g Q A A A A A C A S E w A C C A A A A A A g I A I A Q A A A A A A A A A B A A A A E A A A A A A A A g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 42.4 |
| Monoisotopic Mass | 118.045 |
| Exact Mass | 118.045 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9743 |
| Human Intestinal Absorption | HIA+ | 0.9939 |
| Caco-2 Permeability | Caco2+ | 0.7141 |
| P-glycoprotein Substrate | Non-substrate | 0.8487 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9245 |
| Non-inhibitor | 0.9531 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9242 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5596 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7789 |
| CYP450 2D6 Substrate | Non-substrate | 0.8729 |
| CYP450 3A4 Substrate | Non-substrate | 0.7018 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7540 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9058 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9478 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8753 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9721 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8328 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9721 |
| Non-inhibitor | 0.9505 | |
| AMES Toxicity | Non AMES toxic | 0.7983 |
| Carcinogens | Carcinogens | 0.6289 |
| Fish Toxicity | Low FHMT | 0.6506 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7006 |
| Honey Bee Toxicity | High HBT | 0.9045 |
| Biodegradation | Ready biodegradable | 0.5234 |
| Acute Oral Toxicity | III | 0.5956 |
| Carcinogenicity (Three-class) | Non-required | 0.6783 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2488 | LogS |
| Caco-2 Permeability | 1.7541 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2237 | LD50, mol/kg |
| Fish Toxicity | 3.1789 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7099 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Ketone - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketones. These 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. |
From ClassyFire