Di-isopropyl sulfide
General Information
| Chemical name | Di-isopropyl sulfide |
| CAS number | 625-80-9 |
| COE number | 542 |
| Flavouring type | substances |
| FL No. | 12.016 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | CoE/SCF |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12264 |
| IUPAC Name | 2-propan-2-ylsulfanylpropane |
| InChI | InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3 |
| InChI Key | XYWDPYKBIRQXQS-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)SC(C)C |
| Molecular Formula | C6H14S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 118.238 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 33.4 |
| 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 C A C E Q A C C A A A A A A g A A A A A A A A A A A A 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 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 = = |
| Topological Polar Surface Area | 25.3 |
| Monoisotopic Mass | 118.082 |
| Exact Mass | 118.082 |
| 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+ | 0.9735 |
| Human Intestinal Absorption | HIA+ | 0.9947 |
| Caco-2 Permeability | Caco2+ | 0.6621 |
| P-glycoprotein Substrate | Non-substrate | 0.8477 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9523 |
| Non-inhibitor | 0.9849 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9422 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5855 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7629 |
| CYP450 2D6 Substrate | Non-substrate | 0.8073 |
| CYP450 3A4 Substrate | Non-substrate | 0.7080 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8380 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8532 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9431 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9108 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9643 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8019 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9847 |
| Non-inhibitor | 0.9441 | |
| AMES Toxicity | Non AMES toxic | 0.9350 |
| Carcinogens | Carcinogens | 0.7066 |
| Fish Toxicity | High FHMT | 0.8570 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6468 |
| Honey Bee Toxicity | High HBT | 0.9109 |
| Biodegradation | Not ready biodegradable | 0.8066 |
| Acute Oral Toxicity | III | 0.6230 |
| Carcinogenicity (Three-class) | Non-required | 0.4730 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3023 | LogS |
| Caco-2 Permeability | 1.6658 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4028 | LD50, mol/kg |
| Fish Toxicity | 1.6948 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3563 | 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