3-Mercapto-2-methylpentan-1-ol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-Mercapto-2-methylpentan-1-ol |
| CAS number | 227456-27-1 |
| JECFA number | 1291 |
| Flavouring type | substances |
| FL No. | 12.238 |
| 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 | 6430888 |
| IUPAC Name | 2-methyl-3-sulfanylpentan-1-ol |
| InChI | InChI=1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3 |
| InChI Key | HABNNYNSJFKZFE-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C(C)CO)S |
| Molecular Formula | C6H14OS |
| Wikipedia | 3-mercapto-2-methylpentan-1-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.237 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 56.5 |
| 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 D Q C k w A K C A A A A A g 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 E A I A A A A A Q A A E A A A A A A C A A A A M 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 | 21.2 |
| Monoisotopic Mass | 134.077 |
| Exact Mass | 134.077 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9346 |
| Human Intestinal Absorption | HIA+ | 0.9915 |
| Caco-2 Permeability | Caco2+ | 0.5686 |
| P-glycoprotein Substrate | Non-substrate | 0.5685 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9647 |
| Non-inhibitor | 0.9070 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9421 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8105 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7583 |
| CYP450 2D6 Substrate | Non-substrate | 0.8244 |
| CYP450 3A4 Substrate | Non-substrate | 0.7235 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5381 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7864 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8507 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8225 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8504 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7469 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9866 |
| Non-inhibitor | 0.7487 | |
| AMES Toxicity | Non AMES toxic | 0.9379 |
| Carcinogens | Carcinogens | 0.5130 |
| Fish Toxicity | High FHMT | 0.8555 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7549 |
| Honey Bee Toxicity | High HBT | 0.7699 |
| Biodegradation | Not ready biodegradable | 0.5300 |
| Acute Oral Toxicity | III | 0.7376 |
| Carcinogenicity (Three-class) | Non-required | 0.7068 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2915 | LogS |
| Caco-2 Permeability | 1.0276 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9866 | LD50, mol/kg |
| Fish Toxicity | 2.8700 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4359 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thiols |
| Subclass | Alkylthiols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkylthiols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alkylthiol - 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 alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
From ClassyFire