S-Methyl hexanethioate
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | S-Methyl hexanethioate |
| CAS number | 20756-86-9 |
| COE number | 11515 |
| JECFA number | 489 |
| Flavouring type | substances |
| FL No. | 12.156 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11788469 |
| IUPAC Name | methyl 6-sulfanylhexanoate |
| InChI | InChI=1S/C7H14O2S/c1-9-7(8)5-3-2-4-6-10/h10H,2-6H2,1H3 |
| InChI Key | SJWMQRJTNFZGFV-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)CCCCCS |
| Molecular Formula | C7H14O2S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.247 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 93.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 C E w A K C C A A A B A Q I A A C Q C 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 E A A A A A A G I S 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 | 27.3 |
| Monoisotopic Mass | 162.071 |
| Exact Mass | 162.071 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9774 |
| Human Intestinal Absorption | HIA+ | 0.9923 |
| Caco-2 Permeability | Caco2+ | 0.6430 |
| P-glycoprotein Substrate | Non-substrate | 0.7075 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8569 |
| Non-inhibitor | 0.8747 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8345 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7048 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7986 |
| CYP450 2D6 Substrate | Non-substrate | 0.8488 |
| CYP450 3A4 Substrate | Non-substrate | 0.6453 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7326 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8934 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9476 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9371 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9666 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9234 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9122 |
| Non-inhibitor | 0.8606 | |
| AMES Toxicity | Non AMES toxic | 0.9263 |
| Carcinogens | Non-carcinogens | 0.7432 |
| Fish Toxicity | High FHMT | 0.8406 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9242 |
| Honey Bee Toxicity | High HBT | 0.7728 |
| Biodegradation | Ready biodegradable | 0.5367 |
| Acute Oral Toxicity | III | 0.5842 |
| Carcinogenicity (Three-class) | Non-required | 0.7334 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0061 | LogS |
| Caco-2 Permeability | 1.2957 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1157 | LD50, mol/kg |
| Fish Toxicity | 2.1935 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2900 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid methyl esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid methyl ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. |
From ClassyFire