3-(Ethylthio)propan-1-ol
General Information
| Chemical name | 3-(Ethylthio)propan-1-ol |
| CAS number | 18721-61-4 |
| Flavouring type | substances |
| FL No. | 12.129 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 87762 |
| IUPAC Name | 3-ethylsulfanylpropan-1-ol |
| InChI | InChI=1S/C5H12OS/c1-2-7-5-3-4-6/h6H,2-5H2,1H3 |
| InChI Key | KRUJXSIEMOWXOF-UHFFFAOYSA-N |
| Canonical SMILES | CCSCCCO |
| Molecular Formula | C5H12OS |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 120.21 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 31.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I 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 g Q A C A A A C A C k w A K C A A A A A g g A A A A A A A A A A A A A A B A A A A A A A A A A E A A g A A A A Q 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 | 45.5 |
| Monoisotopic Mass | 120.061 |
| Exact Mass | 120.061 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9329 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6792 |
| P-glycoprotein Substrate | Non-substrate | 0.5725 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8864 |
| Non-inhibitor | 0.9609 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8654 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7811 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8209 |
| CYP450 2D6 Substrate | Non-substrate | 0.8197 |
| CYP450 3A4 Substrate | Non-substrate | 0.7624 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8243 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8987 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9422 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9261 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9478 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9440 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7174 |
| Non-inhibitor | 0.7728 | |
| AMES Toxicity | Non AMES toxic | 0.9703 |
| Carcinogens | Non-carcinogens | 0.5866 |
| Fish Toxicity | High FHMT | 0.7018 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7101 |
| Honey Bee Toxicity | High HBT | 0.7332 |
| Biodegradation | Not ready biodegradable | 0.6214 |
| Acute Oral Toxicity | IV | 0.5051 |
| Carcinogenicity (Three-class) | Non-required | 0.6300 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7853 | LogS |
| Caco-2 Permeability | 1.3809 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5243 | LD50, mol/kg |
| Fish Toxicity | 2.5330 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1710 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Dialkylthioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkylthioethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkylthioether - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. |
From ClassyFire