S-METHYL 4-METHYLPENTANETHIOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | S-METHYL 4-METHYLPENTANETHIOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 61122-71-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 46779070 |
| IUPAC Name | S-methyl 4-methylpentanethioate |
| InChI | InChI=1S/C7H14OS/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3 |
| InChI Key | JOCKEOCKSBOIQA-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCC(=O)SC |
| Molecular Formula | C7H14OS |
| Wikipedia | S-methyl 4-methylpentanethioate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.248 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 88.9 |
| 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 A w A C C A A A A A A g I A A A Q A A A A A A A A A B A A A A E A A A A A A B I g 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 | 42.4 |
| Monoisotopic Mass | 146.077 |
| Exact Mass | 146.077 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9888 |
| Human Intestinal Absorption | HIA+ | 0.9848 |
| Caco-2 Permeability | Caco2+ | 0.7416 |
| P-glycoprotein Substrate | Non-substrate | 0.7535 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9108 |
| Non-inhibitor | 0.9157 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8960 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3754 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7525 |
| CYP450 2D6 Substrate | Non-substrate | 0.8127 |
| CYP450 3A4 Substrate | Non-substrate | 0.5744 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7161 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9096 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9553 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9266 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9909 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9356 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9587 |
| Non-inhibitor | 0.8934 | |
| AMES Toxicity | Non AMES toxic | 0.9312 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | High FHMT | 0.8449 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7476 |
| Honey Bee Toxicity | High HBT | 0.8279 |
| Biodegradation | Ready biodegradable | 0.5299 |
| Acute Oral Toxicity | III | 0.7955 |
| Carcinogenicity (Three-class) | Non-required | 0.7461 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1160 | LogS |
| Caco-2 Permeability | 1.6915 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9031 | LD50, mol/kg |
| Fish Toxicity | 1.5334 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3112 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acyl thioesters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acyl thioesters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acyl thioester - Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - 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 acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. |
From ClassyFire