METHYL OCTYL SULFIDE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 3698-95-1 |
| JECFA number: | 1909 |
| FEMA number: | 4573 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/124 |
| Tox Monograph: | FAS 64-JECFA 73/255 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 77289 |
| IUPAC Name | 1-methylsulfanyloctane |
| InChI | InChI=1S/C9H20S/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3 |
| InChI Key | AHCJTMBRROLNHV-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCSC |
| Molecular Formula | C9H20S |
| Wikipedia | methyl octyl sulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.319 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 7 |
| Complexity | 52.7 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w A 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 A Q A A A A A C A C E Q A C C A A A A A A g A A A A A A A A A A A A A A B A A A A A A A A A A A A I g A A A A A A A A A A A A A A E A g I 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 | 25.3 |
| Monoisotopic Mass | 160.129 |
| Exact Mass | 160.129 |
| 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+ | 0.9866 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.7504 |
| P-glycoprotein Substrate | Non-substrate | 0.6315 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8955 |
| Non-inhibitor | 0.8118 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8140 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6287 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8593 |
| CYP450 2D6 Substrate | Non-substrate | 0.7515 |
| CYP450 3A4 Substrate | Non-substrate | 0.6696 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7094 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9130 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9171 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9161 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9846 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8991 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8302 |
| Non-inhibitor | 0.7673 | |
| AMES Toxicity | Non AMES toxic | 0.9740 |
| Carcinogens | Carcinogens | 0.5316 |
| Fish Toxicity | High FHMT | 0.8857 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9250 |
| Honey Bee Toxicity | High HBT | 0.7568 |
| Biodegradation | Not ready biodegradable | 0.5949 |
| Acute Oral Toxicity | III | 0.7519 |
| Carcinogenicity (Three-class) | Non-required | 0.7064 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4790 | LogS |
| Caco-2 Permeability | 1.4570 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9267 | LD50, mol/kg |
| Fish Toxicity | 0.6772 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5064 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Dialkylthioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkylthioethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkylthioether - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. |
From ClassyFire