2-Pyridine methanethiol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Pyridine methanethiol |
| CAS number | 2044-73-7 |
| COE number | 2279 |
| JECFA number | 1308 |
| Flavouring type | substances |
| FL No. | 14.030 |
| 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 | 256071 |
| IUPAC Name | pyridin-2-ylmethanethiol |
| InChI | InChI=1S/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2 |
| InChI Key | SJIIDWBFRZACDQ-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=NC(=C1)CS |
| Molecular Formula | C6H7NS |
| Wikipedia | 2-pyridinemethanethiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 125.189 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 65.5 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B i 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 s A A A A A A A A A A A B g A A A H A Q A A A A A C A j F V g S 8 g J I I E A S g A T R n R A C C g C A x A i A I 2 C A 4 Z J g I I O L A k Z G E I A h g g A D I y A c 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 = = |
| Topological Polar Surface Area | 13.9 |
| Monoisotopic Mass | 125.03 |
| Exact Mass | 125.03 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9863 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2+ | 0.8340 |
| P-glycoprotein Substrate | Non-substrate | 0.8385 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9792 |
| Non-inhibitor | 0.9968 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6471 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4580 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8373 |
| CYP450 2D6 Substrate | Non-substrate | 0.6956 |
| CYP450 3A4 Substrate | Non-substrate | 0.7903 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9108 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6032 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5139 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5892 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8968 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7142 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9381 |
| Non-inhibitor | 0.9403 | |
| AMES Toxicity | Non AMES toxic | 0.7592 |
| Carcinogens | Non-carcinogens | 0.8609 |
| Fish Toxicity | Low FHMT | 0.7947 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5471 |
| Honey Bee Toxicity | High HBT | 0.5330 |
| Biodegradation | Not ready biodegradable | 0.7949 |
| Acute Oral Toxicity | III | 0.5151 |
| Carcinogenicity (Three-class) | Non-required | 0.7258 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.7056 | LogS |
| Caco-2 Permeability | 1.8966 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3042 | LD50, mol/kg |
| Fish Toxicity | 1.9577 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0047 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridines and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyridine - Heteroaromatic compound - Azacycle - Alkylthiol - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. |
From ClassyFire