Dipentyl sulfide
General Information
| Chemical name | Dipentyl sulfide |
| CAS number | 872-10-6 |
| Flavouring type | substances |
| FL No. | 12.117 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13382 |
| IUPAC Name | 1-pentylsulfanylpentane |
| InChI | InChI=1S/C10H22S/c1-3-5-7-9-11-10-8-6-4-2/h3-10H2,1-2H3 |
| InChI Key | JOZDADPMWLVEJK-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCSCCCCC |
| Molecular Formula | C10H22S |
| Wikipedia | diamyl sulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 174.346 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 8 |
| Complexity | 53.9 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 I g 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 | 174.144 |
| Exact Mass | 174.144 |
| XLogP3 | None |
| XLogP3-AA | 4.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9804 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7505 |
| P-glycoprotein Substrate | Non-substrate | 0.5868 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8826 |
| Non-inhibitor | 0.8667 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8174 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7375 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8592 |
| CYP450 2D6 Substrate | Non-substrate | 0.7619 |
| CYP450 3A4 Substrate | Non-substrate | 0.7211 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7311 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9097 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8934 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9751 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8781 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7761 |
| Non-inhibitor | 0.7637 | |
| AMES Toxicity | Non AMES toxic | 0.9785 |
| Carcinogens | Carcinogens | 0.6268 |
| Fish Toxicity | High FHMT | 0.9391 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9793 |
| Honey Bee Toxicity | High HBT | 0.7552 |
| Biodegradation | Not ready biodegradable | 0.7807 |
| Acute Oral Toxicity | III | 0.7579 |
| Carcinogenicity (Three-class) | Non-required | 0.5825 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4414 | LogS |
| Caco-2 Permeability | 1.4227 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8368 | LD50, mol/kg |
| Fish Toxicity | 0.1684 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8364 | 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