3-Mercapto-2-methylpentanal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-Mercapto-2-methylpentanal |
| CAS number | 227456-28-2 |
| JECFA number | 1292 |
| Flavouring type | substances |
| FL No. | 12.239 |
| 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 | 527435 |
| IUPAC Name | 2-methyl-3-sulfanylpentanal |
| InChI | InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3 |
| InChI Key | FSAGSGCELJTQFN-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C(C)C=O)S |
| Molecular Formula | C6H12OS |
| Wikipedia | 3-mercapto-2-methylpentanal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 132.221 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 72.9 |
| 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 A A A A D Q C k w A K C A A A A A A Q I A A g Q g A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A A I 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 | 18.1 |
| Monoisotopic Mass | 132.061 |
| Exact Mass | 132.061 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| 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+ | 0.9779 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7182 |
| P-glycoprotein Substrate | Non-substrate | 0.7317 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9272 |
| Non-inhibitor | 0.9738 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9489 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6035 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7708 |
| CYP450 2D6 Substrate | Non-substrate | 0.8655 |
| CYP450 3A4 Substrate | Non-substrate | 0.7846 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6593 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8577 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9258 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8711 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9775 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8355 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9825 |
| Non-inhibitor | 0.9509 | |
| AMES Toxicity | Non AMES toxic | 0.9495 |
| Carcinogens | Carcinogens | 0.6795 |
| Fish Toxicity | High FHMT | 0.9384 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9620 |
| Honey Bee Toxicity | High HBT | 0.8632 |
| Biodegradation | Not ready biodegradable | 0.5608 |
| Acute Oral Toxicity | III | 0.8193 |
| Carcinogenicity (Three-class) | Non-required | 0.7578 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9561 | LogS |
| Caco-2 Permeability | 1.5397 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9370 | LD50, mol/kg |
| Fish Toxicity | 1.6910 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2369 | 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 - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - 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