Methyl-3-mercaptobutanoate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methyl-3-mercaptobutanoate |
| CAS number | 54051-19-3 |
| JECFA number | 1674 |
| Flavouring type | substances |
| FL No. | 12.290 |
| 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 | 9898836 |
| IUPAC Name | methyl 3-sulfanylbutanoate |
| InChI | InChI=1S/C5H10O2S/c1-4(8)3-5(6)7-2/h4,8H,3H2,1-2H3 |
| InChI Key | BHDKXXOGPCSBQI-UHFFFAOYSA-N |
| Canonical SMILES | CC(CC(=O)OC)S |
| Molecular Formula | C5H10O2S |
| Wikipedia | methyl 3-mercaptobutanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.193 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 82.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 C A C E w A K C C A A A B A Q I A A C Q C A A A A A A A A A A A A A E A A A A A A B 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 = = |
| Topological Polar Surface Area | 27.3 |
| Monoisotopic Mass | 134.04 |
| Exact Mass | 134.04 |
| XLogP3 | None |
| XLogP3-AA | 0.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9831 |
| Human Intestinal Absorption | HIA+ | 0.9924 |
| Caco-2 Permeability | Caco2+ | 0.6361 |
| P-glycoprotein Substrate | Non-substrate | 0.7833 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9080 |
| Non-inhibitor | 0.9708 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9419 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6039 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7806 |
| CYP450 2D6 Substrate | Non-substrate | 0.8756 |
| CYP450 3A4 Substrate | Non-substrate | 0.7108 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7882 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9399 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9475 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9328 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9896 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9488 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9877 |
| Non-inhibitor | 0.9607 | |
| AMES Toxicity | Non AMES toxic | 0.9300 |
| Carcinogens | Carcinogens | 0.5266 |
| Fish Toxicity | High FHMT | 0.9311 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5817 |
| Honey Bee Toxicity | High HBT | 0.8746 |
| Biodegradation | Ready biodegradable | 0.6849 |
| Acute Oral Toxicity | III | 0.6223 |
| Carcinogenicity (Three-class) | Non-required | 0.7505 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9617 | LogS |
| Caco-2 Permeability | 1.3092 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0017 | LD50, mol/kg |
| Fish Toxicity | 1.6732 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7290 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid methyl esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid methyl ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. |
From ClassyFire