Methyl-2-oxo-propyl disulfide
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methyl-2-oxo-propyl disulfide |
| CAS number | 122861-78-3 |
| Flavouring type | substances |
| FL No. | 12.301 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 90%, secondary components 1-mercaptopropan-2-one (less than 8%), 1,1-disulfanediyldipropan-2-one (less than 5%) and 1,3-dimethyltrisulfane (less than 3%) |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 22952976 |
| IUPAC Name | 1-(methyldisulfanyl)propan-2-one |
| InChI | InChI=1S/C4H8OS2/c1-4(5)3-7-6-2/h3H2,1-2H3 |
| InChI Key | YEJCGTMYOCNYLT-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CSSC |
| Molecular Formula | C4H8OS2 |
| Wikipedia | 1-methyldithio-2-propanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.227 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 62.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I A B 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 G g Q A A A A A C A S E w A C C A A A A A A A I A I A Q 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 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 | 67.7 |
| Monoisotopic Mass | 136.002 |
| Exact Mass | 136.002 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9910 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2+ | 0.6770 |
| P-glycoprotein Substrate | Non-substrate | 0.7594 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8894 |
| Non-inhibitor | 0.9864 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8574 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6513 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8608 |
| CYP450 2D6 Substrate | Non-substrate | 0.8480 |
| CYP450 3A4 Substrate | Non-substrate | 0.6487 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5955 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8958 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8946 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8577 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9264 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9037 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9205 |
| Non-inhibitor | 0.9423 | |
| AMES Toxicity | Non AMES toxic | 0.9196 |
| Carcinogens | Carcinogens | 0.6877 |
| Fish Toxicity | High FHMT | 0.5193 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8356 |
| Honey Bee Toxicity | High HBT | 0.8257 |
| Biodegradation | Ready biodegradable | 0.5579 |
| Acute Oral Toxicity | II | 0.4574 |
| Carcinogenicity (Three-class) | Non-required | 0.7950 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8135 | LogS |
| Caco-2 Permeability | 1.5218 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5900 | LD50, mol/kg |
| Fish Toxicity | 2.1983 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7935 | 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 | Dialkyldisulfide - Organic disulfide - Ketone - Sulfenyl compound - 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