2-HYDROXYPROPYL METHANETHIOL SULFONATE
General Information
| Mainterm | 2-HYDROXYPROPYL METHANETHIOL SULFONATE |
| CAS Reg.No.(or other ID) | 30388-01-3 |
| Regnum |
176.180 176.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62849 |
| IUPAC Name | 1-methylsulfonylsulfanylpropan-2-ol |
| InChI | InChI=1S/C4H10O3S2/c1-4(5)3-8-9(2,6)7/h4-5H,3H2,1-2H3 |
| InChI Key | CYRYBYQBGSMZMK-UHFFFAOYSA-N |
| Canonical SMILES | CC(CSS(=O)(=O)C)O |
| Molecular Formula | C4H10O3S2 |
| Wikipedia | S-(2-hydroxypropyl)thiomethanesulfonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.241 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 155.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 g Q A C A A A C B S k w A K C A A A A A g I A A A A A A H A A A A A A A A A A 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 | 88.0 |
| Monoisotopic Mass | 170.007 |
| Exact Mass | 170.007 |
| XLogP3 | None |
| XLogP3-AA | -0.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9691 |
| Human Intestinal Absorption | HIA+ | 0.9948 |
| Caco-2 Permeability | Caco2- | 0.5887 |
| P-glycoprotein Substrate | Non-substrate | 0.7824 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8840 |
| Non-inhibitor | 0.9903 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9359 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6005 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7257 |
| CYP450 2D6 Substrate | Non-substrate | 0.8339 |
| CYP450 3A4 Substrate | Non-substrate | 0.6062 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8094 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8373 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9079 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7222 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9729 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9541 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9397 |
| Non-inhibitor | 0.8961 | |
| AMES Toxicity | Non AMES toxic | 0.5662 |
| Carcinogens | Carcinogens | 0.6903 |
| Fish Toxicity | Low FHMT | 0.5276 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8257 |
| Honey Bee Toxicity | High HBT | 0.8166 |
| Biodegradation | Ready biodegradable | 0.9183 |
| Acute Oral Toxicity | III | 0.6464 |
| Carcinogenicity (Three-class) | Non-required | 0.7329 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4665 | LogS |
| Caco-2 Permeability | 0.6390 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2654 | LD50, mol/kg |
| Fish Toxicity | 2.4011 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8729 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Sulfonyls |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfonyls |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Sulfonyl - Secondary alcohol - Sulfenyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as sulfonyls. These are compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H). |
From ClassyFire