Methyl butyl disulfide
General Information
| Chemical name | Methyl butyl disulfide |
| CAS number | 60779-24-0 |
| Flavouring type | substances |
| FL No. | 12.151 |
| 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 | 521941 |
| IUPAC Name | 1-(methyldisulfanyl)butane |
| InChI | InChI=1S/C5H12S2/c1-3-4-5-7-6-2/h3-5H2,1-2H3 |
| InChI Key | ABUPWXCYFWRZKL-UHFFFAOYSA-N |
| Canonical SMILES | CCCCSSC |
| Molecular Formula | C5H12S2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.271 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 29.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g A A B g 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 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 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 | 50.6 |
| Monoisotopic Mass | 136.038 |
| Exact Mass | 136.038 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| 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+ | 0.9896 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.6902 |
| P-glycoprotein Substrate | Non-substrate | 0.7260 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9099 |
| Non-inhibitor | 0.9622 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8425 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5378 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8683 |
| CYP450 2D6 Substrate | Non-substrate | 0.7875 |
| CYP450 3A4 Substrate | Non-substrate | 0.6536 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7177 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8547 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8720 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8526 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9594 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8140 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9105 |
| Non-inhibitor | 0.8861 | |
| AMES Toxicity | Non AMES toxic | 0.9363 |
| Carcinogens | Carcinogens | 0.6423 |
| Fish Toxicity | High FHMT | 0.7076 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5331 |
| Honey Bee Toxicity | High HBT | 0.8086 |
| Biodegradation | Ready biodegradable | 0.5381 |
| Acute Oral Toxicity | III | 0.6089 |
| Carcinogenicity (Three-class) | Non-required | 0.7170 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1836 | LogS |
| Caco-2 Permeability | 1.5977 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4735 | LD50, mol/kg |
| Fish Toxicity | 1.5260 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7570 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Organic disulfides |
| Subclass | Dialkyldisulfides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkyldisulfides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkyldisulfide - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. |
From ClassyFire