PROPANETHIOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 1-MERCAPTOPROPANE, n-PROPYL MERCAPTAN |
| Chemical Names: | 1-PROPANETHIOL |
| CAS number: | 107-03-9 |
| COE number: | 11816 |
| JECFA number: | 509 |
| FEMA number: | 3521 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1999 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 896-JECFA 53/32 |
| Tox Monograph: | FAS 44-JECFA 53/125 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/152 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7848 |
| IUPAC Name | propane-1-thiol |
| InChI | InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3 |
| InChI Key | SUVIGLJNEAMWEG-UHFFFAOYSA-N |
| Canonical SMILES | CCCS |
| Molecular Formula | C3H8S |
| Wikipedia | propyl mercaptan |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 76.157 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 7.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 C 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 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 | 76.035 |
| Exact Mass | 76.035 |
| 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+ | 0.9705 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7846 |
| P-glycoprotein Substrate | Non-substrate | 0.7739 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8638 |
| Non-inhibitor | 0.8878 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9044 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7432 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8036 |
| CYP450 2D6 Substrate | Non-substrate | 0.7760 |
| CYP450 3A4 Substrate | Non-substrate | 0.7702 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6710 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8932 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9023 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8587 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9662 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7358 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9105 |
| Non-inhibitor | 0.9134 | |
| AMES Toxicity | Non AMES toxic | 0.9454 |
| Carcinogens | Carcinogens | 0.6378 |
| Fish Toxicity | High FHMT | 0.6318 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6376 |
| Honey Bee Toxicity | High HBT | 0.8010 |
| Biodegradation | Ready biodegradable | 0.5456 |
| Acute Oral Toxicity | III | 0.8019 |
| Carcinogenicity (Three-class) | Non-required | 0.5970 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2810 | LogS |
| Caco-2 Permeability | 1.7243 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6605 | LD50, mol/kg |
| Fish Toxicity | 2.4193 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7004 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thiols |
| Subclass | Alkylthiols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkylthiols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alkylthiol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
From ClassyFire