DI(BUTAN-3-ONE-1-YL) SULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | DI-(3-OXOBUTYL) SULFIDE |
| CAS number: | 40790-04-3 |
| COE number: | 11441 |
| JECFA number: | 502 |
| FEMA number: | 3335 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1999 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 896-JECFA 53/32 |
| Tox Monograph: | FAS 44-JECFA 53/125 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add.11/100 (2003) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61989 |
| IUPAC Name | 4-(3-oxobutylsulfanyl)butan-2-one |
| InChI | InChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h3-6H2,1-2H3 |
| InChI Key | CIBUHUTVSRPCRO-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CCSCCC(=O)C |
| Molecular Formula | C8H14O2S |
| Wikipedia | 4,4'-thiobis-2-butanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 174.258 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 127.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 S E w A C C A A A A A A g I A I A Q A A A A A A A A A B A A A A E A A A A A A A A g A A A A A A A A A A A g 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 | 59.4 |
| Monoisotopic Mass | 174.071 |
| Exact Mass | 174.071 |
| XLogP3 | None |
| XLogP3-AA | 0.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9817 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.7244 |
| P-glycoprotein Substrate | Non-substrate | 0.6238 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7590 |
| Non-inhibitor | 0.8329 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8065 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7184 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8548 |
| CYP450 2D6 Substrate | Non-substrate | 0.8186 |
| CYP450 3A4 Substrate | Non-substrate | 0.6586 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7305 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8929 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9385 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9526 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9583 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6131 |
| Non-inhibitor | 0.8637 | |
| AMES Toxicity | Non AMES toxic | 0.8614 |
| Carcinogens | Carcinogens | 0.5566 |
| Fish Toxicity | High FHMT | 0.7347 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8718 |
| Honey Bee Toxicity | High HBT | 0.6908 |
| Biodegradation | Not ready biodegradable | 0.5278 |
| Acute Oral Toxicity | III | 0.8504 |
| Carcinogenicity (Three-class) | Non-required | 0.7498 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4480 | LogS |
| Caco-2 Permeability | 1.3969 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3717 | LD50, mol/kg |
| Fish Toxicity | 1.7130 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1431 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Ketone - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
From ClassyFire