2-(METHYLTHIO)ETHANOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | HYDROXYETHYL METHYL SULFIDE, 2-HYDROXYETHYL METHYL SULFIDE, 2-METHYLMERCAPTOETHANOL |
| Chemical Names: | 2-(METHYLTHIO)ETHANOL |
| CAS number: | 5271-38-5 |
| JECFA number: | 1297 |
| FEMA number: | 4004 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2003 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 922-JECFA 61/111 |
| Tox Monograph: | FAS 52-JECFA 61/419 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add. 11/121 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 78925 |
| IUPAC Name | 2-methylsulfanylethanol |
| InChI | InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3 |
| InChI Key | WBBPRCNXBQTYLF-UHFFFAOYSA-N |
| Canonical SMILES | CSCCO |
| Molecular Formula | C3H8OS |
| Wikipedia | 2-(methylthio)ethanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 92.156 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 16.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B A 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 C A A A A A C k w A K C A A A A A g 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 E 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 | 45.5 |
| Monoisotopic Mass | 92.03 |
| Exact Mass | 92.03 |
| XLogP3 | None |
| XLogP3-AA | 0.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9731 |
| Human Intestinal Absorption | HIA+ | 0.9912 |
| Caco-2 Permeability | Caco2+ | 0.7240 |
| P-glycoprotein Substrate | Non-substrate | 0.6485 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9383 |
| Non-inhibitor | 0.9772 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8467 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7467 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7627 |
| CYP450 2D6 Substrate | Non-substrate | 0.8209 |
| CYP450 3A4 Substrate | Non-substrate | 0.7376 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8567 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9489 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9648 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9312 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9856 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9797 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7948 |
| Non-inhibitor | 0.9175 | |
| AMES Toxicity | Non AMES toxic | 0.9620 |
| Carcinogens | Non-carcinogens | 0.6149 |
| Fish Toxicity | Low FHMT | 0.6616 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 1.0000 |
| Honey Bee Toxicity | High HBT | 0.7245 |
| Biodegradation | Ready biodegradable | 0.5087 |
| Acute Oral Toxicity | III | 0.5689 |
| Carcinogenicity (Three-class) | Non-required | 0.6525 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.4302 | LogS |
| Caco-2 Permeability | 1.5195 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7319 | LD50, mol/kg |
| Fish Toxicity | 3.1539 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5863 | 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 - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - 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