3-MERCAPTO-3-METHYL-1-BUTYL ACETATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 3-MERCAPTO-3-METHYL-1-BUTYL ACETATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 50746-09-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6420388 |
| IUPAC Name | (3-methyl-3-sulfanylbutyl) acetate |
| InChI | InChI=1S/C7H14O2S/c1-6(8)9-5-4-7(2,3)10/h10H,4-5H2,1-3H3 |
| InChI Key | HEZWKNVLHZGPOE-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OCCC(C)(C)S |
| Molecular Formula | C7H14O2S |
| Wikipedia | 3-mercapto-3-methyl-1-butyl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.247 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 121.0 |
| 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 D A C g w A I 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 A A A A A A A A A A A A A C A A A E A A A A A A A A A A A I 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 | 162.071 |
| Exact Mass | 162.071 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9910 |
| Human Intestinal Absorption | HIA+ | 0.9948 |
| Caco-2 Permeability | Caco2+ | 0.6346 |
| P-glycoprotein Substrate | Non-substrate | 0.6743 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8605 |
| Non-inhibitor | 0.9108 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9161 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6533 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7987 |
| CYP450 2D6 Substrate | Non-substrate | 0.8722 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6648 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8483 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9359 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8774 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9319 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9102 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9942 |
| Non-inhibitor | 0.8799 | |
| AMES Toxicity | Non AMES toxic | 0.8749 |
| Carcinogens | Non-carcinogens | 0.5818 |
| Fish Toxicity | High FHMT | 0.8526 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9566 |
| Honey Bee Toxicity | High HBT | 0.8496 |
| Biodegradation | Not ready biodegradable | 0.5087 |
| Acute Oral Toxicity | III | 0.5429 |
| Carcinogenicity (Three-class) | Non-required | 0.5559 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6136 | LogS |
| Caco-2 Permeability | 1.5446 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8852 | LD50, mol/kg |
| Fish Toxicity | 1.5791 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1634 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Carboxylic acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). |
From ClassyFire