BUTANAL DIBENZYL THIOACETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | BUTANAL DIBENZYL THIOACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 101780-73-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71587383 |
| IUPAC Name | 1-benzylsulfanylbutylsulfanylmethylbenzene |
| InChI | InChI=1S/C18H22S2/c1-2-9-18(19-14-16-10-5-3-6-11-16)20-15-17-12-7-4-8-13-17/h3-8,10-13,18H,2,9,14-15H2,1H3 |
| InChI Key | UJSZFTYLKHCVNY-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(SCC1=CC=CC=C1)SCC2=CC=CC=C2 |
| Molecular Formula | C18H22S2 |
| Wikipedia | butanal dibenzyl thioacetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 302.494 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Complexity | 208.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 A A B g A A A A A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A A B Q A A A G A Q A A A A A D A C E W A C y A I A A A A i A A i B C A A A C A Q A g A B A I i A A A A I g I I C K g E R C A I A A g g A A o i A c A g A A O 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 | 50.6 |
| Monoisotopic Mass | 302.116 |
| Exact Mass | 302.116 |
| XLogP3 | None |
| XLogP3-AA | 5.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.9638 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7643 |
| P-glycoprotein Substrate | Non-substrate | 0.5888 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8228 |
| Non-inhibitor | 0.7322 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6785 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4062 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7303 |
| CYP450 2D6 Substrate | Non-substrate | 0.8021 |
| CYP450 3A4 Substrate | Non-substrate | 0.7532 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5569 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5000 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6869 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6755 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7365 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8219 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7929 |
| Non-inhibitor | 0.6416 | |
| AMES Toxicity | Non AMES toxic | 0.9384 |
| Carcinogens | Non-carcinogens | 0.6580 |
| Fish Toxicity | High FHMT | 0.9971 |
| Tetrahymena Pyriformis Toxicity | High TPT | 1.0000 |
| Honey Bee Toxicity | High HBT | 0.7296 |
| Biodegradation | Not ready biodegradable | 0.9439 |
| Acute Oral Toxicity | III | 0.8709 |
| Carcinogenicity (Three-class) | Non-required | 0.4532 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.0913 | LogS |
| Caco-2 Permeability | 1.8756 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0291 | LD50, mol/kg |
| Fish Toxicity | -0.1266 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.1519 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Thioacetal - Dialkylthioether - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire