S-2-Butyl 3-methylbutanethioate
General Information
Chemical name | S-2-Butyl 3-methylbutanethioate |
CAS number | 2432-91-9 |
Flavouring type | substances |
FL No. | 12.106 |
Mixture | No |
Purity of the named substance at least 95% unless otherwise specified | |
Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF2D Structure | |
CID | 102815 |
IUPAC Name | S-butan-2-yl 3-methylbutanethioate |
InChI | InChI=1S/C9H18OS/c1-5-8(4)11-9(10)6-7(2)3/h7-8H,5-6H2,1-4H3 |
InChI Key | MQAVHZCNCJTJJP-UHFFFAOYSA-N |
Canonical SMILES | CCC(C)SC(=O)CC(C)C |
Molecular Formula | C9H18OS |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 174.302 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 5 |
Complexity | 121.0 |
CACTVS Substructure Key Fingerprint | A A A D c e B w 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 E 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 A g A A A A A A A A A A A g 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 | 42.4 |
Monoisotopic Mass | 174.108 |
Exact Mass | 174.108 |
XLogP3 | None |
XLogP3-AA | 3.2 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 11 |
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+ | 0.9834 |
Human Intestinal Absorption | HIA+ | 1.0000 |
Caco-2 Permeability | Caco2+ | 0.6925 |
P-glycoprotein Substrate | Non-substrate | 0.8048 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.8265 |
Non-inhibitor | 0.9110 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.9487 |
Distribution | ||
Subcellular localization | Mitochondria | 0.4204 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8089 |
CYP450 2D6 Substrate | Non-substrate | 0.8618 |
CYP450 3A4 Substrate | Non-substrate | 0.6659 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.7176 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8512 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9387 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9707 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8402 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9698 |
Non-inhibitor | 0.8700 | |
AMES Toxicity | Non AMES toxic | 0.9608 |
Carcinogens | Carcinogens | 0.7518 |
Fish Toxicity | High FHMT | 0.9451 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9694 |
Honey Bee Toxicity | High HBT | 0.8576 |
Biodegradation | Not ready biodegradable | 0.5803 |
Acute Oral Toxicity | III | 0.6909 |
Carcinogenicity (Three-class) | Non-required | 0.6454 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -2.4820 | LogS |
Caco-2 Permeability | 1.4346 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.5459 | LD50, mol/kg |
Fish Toxicity | 1.1501 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -0.2847 | 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