METHYL 3-METHYL-1-BUTENYL DISULFIDE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | METHYL 3-METHYL-1-BUTENYL DISULFIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 233666-09-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 57376046 |
| IUPAC Name | 3-methyl-1-(methyldisulfanyl)but-1-ene |
| InChI | InChI=1S/C6H12S2/c1-6(2)4-5-8-7-3/h4-6H,1-3H3 |
| InChI Key | NNYHMALQRVQTNK-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C=CSSC |
| Molecular Formula | C6H12S2 |
| Wikipedia | methyl 3-methyl-1-butenyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.282 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 66.9 |
| 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 D Q C E Q A C C A A A A A A C A A C B C A A A A A A A g A A A I A A A A A A g 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 | 50.6 |
| Monoisotopic Mass | 148.038 |
| Exact Mass | 148.038 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| 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 | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9714 |
| Human Intestinal Absorption | HIA+ | 0.9964 |
| Caco-2 Permeability | Caco2+ | 0.6200 |
| P-glycoprotein Substrate | Non-substrate | 0.8072 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9104 |
| Non-inhibitor | 0.9843 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9280 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4256 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8265 |
| CYP450 2D6 Substrate | Non-substrate | 0.8451 |
| CYP450 3A4 Substrate | Non-substrate | 0.6574 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7772 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7877 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8918 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8342 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8525 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6930 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9494 |
| Non-inhibitor | 0.9624 | |
| AMES Toxicity | Non AMES toxic | 0.8176 |
| Carcinogens | Carcinogens | 0.7194 |
| Fish Toxicity | High FHMT | 0.9086 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5712 |
| Honey Bee Toxicity | High HBT | 0.9073 |
| Biodegradation | Not ready biodegradable | 0.9525 |
| Acute Oral Toxicity | III | 0.4602 |
| Carcinogenicity (Three-class) | Non-required | 0.5936 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5357 | LogS |
| Caco-2 Permeability | 1.6685 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4300 | LD50, mol/kg |
| Fish Toxicity | 0.9645 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2168 | pIGC50, ug/L |
From admetSAR