HYDROXYETHYL VINYL SULFIDE
General Information
| Mainterm | HYDROXYETHYL VINYL SULFIDE |
| CAS Reg.No.(or other ID) | 3090-56-0 |
| Regnum |
177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 520498 |
| IUPAC Name | 2-ethenylsulfanylethanol |
| InChI | InChI=1S/C4H8OS/c1-2-6-4-3-5/h2,5H,1,3-4H2 |
| InChI Key | CJDXLHTYSXHWDC-UHFFFAOYSA-N |
| Canonical SMILES | C=CSCCO |
| Molecular Formula | C4H8OS |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 104.167 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 36.5 |
| 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 A A C k w A K A A A A A A g i A A A A C A A A A A A A A A B A I A A A A A A A A E 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 | 45.5 |
| Monoisotopic Mass | 104.03 |
| Exact Mass | 104.03 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9530 |
| Human Intestinal Absorption | HIA+ | 0.9670 |
| Caco-2 Permeability | Caco2+ | 0.6891 |
| P-glycoprotein Substrate | Non-substrate | 0.8171 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8758 |
| Non-inhibitor | 0.9601 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8684 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5588 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8276 |
| CYP450 2D6 Substrate | Non-substrate | 0.8789 |
| CYP450 3A4 Substrate | Non-substrate | 0.7917 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7670 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9238 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9578 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8893 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9273 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8370 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8076 |
| Non-inhibitor | 0.9514 | |
| AMES Toxicity | Non AMES toxic | 0.7822 |
| Carcinogens | Carcinogens | 0.5167 |
| Fish Toxicity | High FHMT | 0.7777 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9933 |
| Honey Bee Toxicity | High HBT | 0.8196 |
| Biodegradation | Not ready biodegradable | 0.7787 |
| Acute Oral Toxicity | II | 0.6431 |
| Carcinogenicity (Three-class) | Non-required | 0.6336 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.0666 | LogS |
| Caco-2 Permeability | 1.5730 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3241 | LD50, mol/kg |
| Fish Toxicity | 0.9468 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9845 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Thioenol ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thioenol ethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Thioenolether - 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 thioenol ethers. These are compounds containing the enol ether functional group, with the formula R3SCR2=CR1. |
From ClassyFire