ALLYL MERCAPTAN
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ALLYL MERCAPTAN |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 870-23-5 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13367 |
| IUPAC Name | prop-2-ene-1-thiol |
| InChI | InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2 |
| InChI Key | ULIKDJVNUXNQHS-UHFFFAOYSA-N |
| Canonical SMILES | C=CCS |
| Molecular Formula | C3H6S |
| Wikipedia | allyl mercaptan |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 74.141 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 17.2 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B 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 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 A A A A A A A S A A C B C A A A A A A A A A A A I A A A A A A A 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 | 1.0 |
| Monoisotopic Mass | 74.019 |
| Exact Mass | 74.019 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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+ | 0.9767 |
| Human Intestinal Absorption | HIA+ | 0.9927 |
| Caco-2 Permeability | Caco2+ | 0.7371 |
| P-glycoprotein Substrate | Non-substrate | 0.8769 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9097 |
| Non-inhibitor | 0.9373 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8691 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5635 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8439 |
| CYP450 2D6 Substrate | Non-substrate | 0.8391 |
| CYP450 3A4 Substrate | Non-substrate | 0.7970 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6198 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8163 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9474 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7712 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9343 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5916 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9229 |
| Non-inhibitor | 0.9690 | |
| AMES Toxicity | Non AMES toxic | 0.7856 |
| Carcinogens | Carcinogens | 0.6947 |
| Fish Toxicity | High FHMT | 0.9294 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6356 |
| Honey Bee Toxicity | High HBT | 0.8816 |
| Biodegradation | Not ready biodegradable | 0.9115 |
| Acute Oral Toxicity | II | 0.7564 |
| Carcinogenicity (Three-class) | Non-required | 0.4642 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0477 | LogS |
| Caco-2 Permeability | 1.6897 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7347 | LD50, mol/kg |
| Fish Toxicity | 0.2629 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0169 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Allyl sulfur compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Allyl sulfur compounds |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Allyl sulfur compound - Alkylthiol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as allyl sulfur compounds. These are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. |
From ClassyFire