1-(Methylthio)ethane-1-thiol
General Information
| Chemical name | 1-(Methylthio)ethane-1-thiol |
| CAS number | 31331-53-0 |
| Flavouring type | substances |
| FL No. | 12.180 |
| 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 | 525462 |
| IUPAC Name | 1-methylsulfanylethanethiol |
| InChI | InChI=1S/C3H8S2/c1-3(4)5-2/h3-4H,1-2H3 |
| InChI Key | GHIADNFHCKUPJL-UHFFFAOYSA-N |
| Canonical SMILES | CC(S)SC |
| Molecular Formula | C3H8S2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 108.217 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 20.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B A 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 A 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 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 | 26.3 |
| Monoisotopic Mass | 108.007 |
| Exact Mass | 108.007 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9715 |
| Human Intestinal Absorption | HIA+ | 0.9880 |
| Caco-2 Permeability | Caco2+ | 0.6945 |
| P-glycoprotein Substrate | Non-substrate | 0.8615 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9750 |
| Non-inhibitor | 0.9864 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9211 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6260 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7859 |
| CYP450 2D6 Substrate | Non-substrate | 0.8378 |
| CYP450 3A4 Substrate | Non-substrate | 0.7576 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8345 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8748 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9440 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8771 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9786 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8453 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9798 |
| Non-inhibitor | 0.9636 | |
| AMES Toxicity | Non AMES toxic | 0.9305 |
| Carcinogens | Carcinogens | 0.6100 |
| Fish Toxicity | High FHMT | 0.5865 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6901 |
| Honey Bee Toxicity | High HBT | 0.8928 |
| Biodegradation | Not ready biodegradable | 0.6536 |
| Acute Oral Toxicity | III | 0.5148 |
| Carcinogenicity (Three-class) | Non-required | 0.5934 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7759 | LogS |
| Caco-2 Permeability | 1.6899 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7659 | LD50, mol/kg |
| Fish Toxicity | 2.7201 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2975 | 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