4-METHOXY-2-METHYL-2-BUTANETHIOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-METHOXY-2-METHYL-2-BUTANETHIOL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 94087-83-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 526195 |
| IUPAC Name | 4-methoxy-2-methylbutane-2-thiol |
| InChI | InChI=1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3 |
| InChI Key | XVHGKKGBUDMTIQ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(CCOC)S |
| Molecular Formula | C6H14OS |
| Wikipedia | 4-methoxy-2-methyl-2-butanethiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.237 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 61.5 |
| 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 C g w A I C A A A A B 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 E A A A A A A A A A A A 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 = = |
| Topological Polar Surface Area | 10.2 |
| Monoisotopic Mass | 134.077 |
| Exact Mass | 134.077 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| 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+ | 0.9911 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.6589 |
| P-glycoprotein Substrate | Non-substrate | 0.5607 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8395 |
| Non-inhibitor | 0.9468 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8834 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4799 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7962 |
| CYP450 2D6 Substrate | Non-substrate | 0.7801 |
| CYP450 3A4 Substrate | Non-substrate | 0.5058 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7950 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8692 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9245 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8559 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9696 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9308 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9730 |
| Non-inhibitor | 0.8580 | |
| AMES Toxicity | Non AMES toxic | 0.8232 |
| Carcinogens | Non-carcinogens | 0.6044 |
| Fish Toxicity | High FHMT | 0.7234 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8484 |
| Honey Bee Toxicity | High HBT | 0.8556 |
| Biodegradation | Not ready biodegradable | 0.8314 |
| Acute Oral Toxicity | III | 0.7966 |
| Carcinogenicity (Three-class) | Non-required | 0.5935 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8970 | LogS |
| Caco-2 Permeability | 1.6839 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0846 | LD50, mol/kg |
| Fish Toxicity | 1.9927 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5138 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkyl ethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkyl ether - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. |
From ClassyFire