bis(1-Mercaptopropyl)sulphide
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | bis(1-Mercaptopropyl)sulphide |
| CAS number | 53897-60-2 |
| JECFA number | 1709 |
| Flavouring type | substances |
| FL No. | 12.284 |
| 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 | 18185507 |
| IUPAC Name | 1-(1-sulfanylpropylsulfanyl)propane-1-thiol |
| InChI | InChI=1S/C6H14S3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3 |
| InChI Key | MPDULAQZHPFPOG-UHFFFAOYSA-N |
| Canonical SMILES | CCC(S)SC(CC)S |
| Molecular Formula | C6H14S3 |
| Wikipedia | 1-(1-sulfanylpropylsulfanyl)propane-1-thiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.358 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 57.3 |
| 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 w A A A A A A A A A A Q A A A B 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 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 | 27.3 |
| Monoisotopic Mass | 182.026 |
| Exact Mass | 182.026 |
| XLogP3 | None |
| XLogP3-AA | 3.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9039 |
| Human Intestinal Absorption | HIA+ | 0.9796 |
| Caco-2 Permeability | Caco2+ | 0.5810 |
| P-glycoprotein Substrate | Non-substrate | 0.7278 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9468 |
| Non-inhibitor | 0.8680 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9435 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7446 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7801 |
| CYP450 2D6 Substrate | Non-substrate | 0.8147 |
| CYP450 3A4 Substrate | Non-substrate | 0.7637 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6398 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7670 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8881 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7895 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9008 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5288 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9740 |
| Non-inhibitor | 0.9112 | |
| AMES Toxicity | Non AMES toxic | 0.9567 |
| Carcinogens | Carcinogens | 0.6532 |
| Fish Toxicity | High FHMT | 0.8995 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8569 |
| Honey Bee Toxicity | High HBT | 0.8446 |
| Biodegradation | Not ready biodegradable | 0.8717 |
| Acute Oral Toxicity | III | 0.6604 |
| Carcinogenicity (Three-class) | Non-required | 0.6247 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8694 | LogS |
| Caco-2 Permeability | 1.0818 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8869 | LD50, mol/kg |
| Fish Toxicity | 2.0213 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4396 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Hemiacetals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hemiacetal - Dithiohemiacetal - Dialkylthioether - Sulfenyl compound - Thioether - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as hemiacetals. These are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ). |
From ClassyFire