2-METHYL-1-METHYLTHIO-2-BUTENE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-METHYL-1-METHYLTHIO-2-BUTENE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 89534-74-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 534969 |
| IUPAC Name | 2-methyl-1-methylsulfanylbut-2-ene |
| InChI | InChI=1S/C6H12S/c1-4-6(2)5-7-3/h4H,5H2,1-3H3 |
| InChI Key | PBWZEERIWACABP-UHFFFAOYSA-N |
| Canonical SMILES | CC=C(C)CSC |
| Molecular Formula | C6H12S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.222 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 64.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 D A C E Q A C C A A A A A A i A A i B C A A A A A A A A A B A A C A A A A A A A A A A g 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 = = |
| Topological Polar Surface Area | 25.3 |
| Monoisotopic Mass | 116.066 |
| Exact Mass | 116.066 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| 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 | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9604 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2+ | 0.6879 |
| P-glycoprotein Substrate | Non-substrate | 0.6430 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8079 |
| Non-inhibitor | 0.8688 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8442 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4596 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8412 |
| CYP450 2D6 Substrate | Non-substrate | 0.8020 |
| CYP450 3A4 Substrate | Non-substrate | 0.5949 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7690 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8930 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8984 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8739 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9700 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8198 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8807 |
| Non-inhibitor | 0.9336 | |
| AMES Toxicity | Non AMES toxic | 0.6966 |
| Carcinogens | Carcinogens | 0.6472 |
| Fish Toxicity | High FHMT | 0.8188 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7344 |
| Honey Bee Toxicity | High HBT | 0.8936 |
| Biodegradation | Not ready biodegradable | 0.7511 |
| Acute Oral Toxicity | III | 0.8361 |
| Carcinogenicity (Three-class) | Non-required | 0.5229 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0696 | LogS |
| Caco-2 Permeability | 1.7376 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0250 | LD50, mol/kg |
| Fish Toxicity | 1.0520 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2449 | 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