2-Methyl-4-oxopentane-2-thiol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Methyl-4-oxopentane-2-thiol |
| CAS number | 19872-52-7 |
| COE number | 11500 |
| JECFA number | 1293 |
| Flavouring type | substances |
| FL No. | 12.169 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | 48% 2-methyl-4-oxopentane-2-thiol and 48-50% 4-methyl-3-penten-2-one. |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 88290 |
| IUPAC Name | 4-methyl-4-sulfanylpentan-2-one |
| InChI | InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 |
| InChI Key | QRNZMFDCKKEPSX-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CC(C)(C)S |
| Molecular Formula | C6H12OS |
| Wikipedia | 4-mercapto-4-methyl-2-pentanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 132.221 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 96.7 |
| 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 D A S A w A A C A A A A A A Q I A I A Q A A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A A A A A A M 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 | 18.1 |
| Monoisotopic Mass | 132.061 |
| Exact Mass | 132.061 |
| XLogP3 | None |
| XLogP3-AA | 0.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9872 |
| Human Intestinal Absorption | HIA+ | 0.9966 |
| Caco-2 Permeability | Caco2+ | 0.6579 |
| P-glycoprotein Substrate | Non-substrate | 0.7256 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7728 |
| Non-inhibitor | 0.8993 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9505 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5414 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7773 |
| CYP450 2D6 Substrate | Non-substrate | 0.8490 |
| CYP450 3A4 Substrate | Non-substrate | 0.5863 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6864 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8392 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9143 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8044 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8961 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8159 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9866 |
| Non-inhibitor | 0.8865 | |
| AMES Toxicity | Non AMES toxic | 0.9486 |
| Carcinogens | Carcinogens | 0.6596 |
| Fish Toxicity | High FHMT | 0.7317 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6471 |
| Honey Bee Toxicity | High HBT | 0.8736 |
| Biodegradation | Not ready biodegradable | 0.8393 |
| Acute Oral Toxicity | III | 0.7980 |
| Carcinogenicity (Three-class) | Non-required | 0.6225 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5928 | LogS |
| Caco-2 Permeability | 1.5092 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0472 | LD50, mol/kg |
| Fish Toxicity | 2.1263 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7638 | 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 - Alkylthiol - 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