Methyl 3-methyl-2-butenylsulphide
General Information
| Chemical name | Methyl 3-methyl-2-butenylsulphide |
| CAS number | 5897-45-0 |
| Flavouring type | substances |
| FL No. | 12.158 |
| 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 | 12384916 |
| IUPAC Name | 3-methyl-1-methylsulfanylbut-2-ene |
| InChI | InChI=1S/C6H12S/c1-6(2)4-5-7-3/h4H,5H2,1-3H3 |
| InChI Key | DMPDXBNHHLOMSL-UHFFFAOYSA-N |
| Canonical SMILES | CC(=CCSC)C |
| 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 | 60.6 |
| 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 A 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 | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9547 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6660 |
| P-glycoprotein Substrate | Non-substrate | 0.6073 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7775 |
| Non-inhibitor | 0.8905 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8487 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3574 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8390 |
| CYP450 2D6 Substrate | Non-substrate | 0.7955 |
| CYP450 3A4 Substrate | Non-substrate | 0.5538 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7881 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8825 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8995 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8863 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9755 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8410 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9142 |
| Non-inhibitor | 0.9276 | |
| AMES Toxicity | Non AMES toxic | 0.8039 |
| Carcinogens | Carcinogens | 0.6499 |
| Fish Toxicity | High FHMT | 0.9160 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8032 |
| Honey Bee Toxicity | High HBT | 0.8927 |
| Biodegradation | Not ready biodegradable | 0.7211 |
| Acute Oral Toxicity | III | 0.8448 |
| Carcinogenicity (Three-class) | Non-required | 0.5065 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3227 | LogS |
| Caco-2 Permeability | 1.7059 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8259 | LD50, mol/kg |
| Fish Toxicity | 0.9940 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0034 | 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