2-THIENYL DISULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2,2'-DITHIODITHIOPHENE |
| Chemical Names: | 2-THIENYL DISULFIDE |
| CAS number: | 6911-51-9 |
| COE number: | 2333 |
| JECFA number: | 1053 |
| FEMA number: | 3323 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 913-JECFA 59/65 |
| Tox Monograph: | FAS 50-JECFA 59/265 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/64 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23347 |
| IUPAC Name | 2-(thiophen-2-yldisulfanyl)thiophene |
| InChI | InChI=1S/C8H6S4/c1-3-7(9-5-1)11-12-8-4-2-6-10-8/h1-6H |
| InChI Key | YOLFWWMPGNMXFI-UHFFFAOYSA-N |
| Canonical SMILES | C1=CSC(=C1)SSC2=CC=CS2 |
| Molecular Formula | C8H6S4 |
| Wikipedia | 2,2'-dithiobis(thiophene) |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 230.376 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 123.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B w A A B w A A A A A A A A A A A A A A A A A S J A A A A A A A A A A A A A A A A B 4 A A A G A Q A A A A A C A C E U A C w A Y A A A A i E A C B C A A A H A Y A g C B B I i B g A A I g I I A A g A Q 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 | 107.0 |
| Monoisotopic Mass | 229.935 |
| Exact Mass | 229.935 |
| XLogP3 | None |
| XLogP3-AA | 4.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9876 |
| Human Intestinal Absorption | HIA+ | 0.9776 |
| Caco-2 Permeability | Caco2+ | 0.5284 |
| P-glycoprotein Substrate | Non-substrate | 0.8073 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9168 |
| Non-inhibitor | 0.9680 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8479 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4143 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8070 |
| CYP450 2D6 Substrate | Non-substrate | 0.8627 |
| CYP450 3A4 Substrate | Non-substrate | 0.8091 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5756 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5700 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7069 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6559 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9073 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8358 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9809 |
| Non-inhibitor | 0.9610 | |
| AMES Toxicity | Non AMES toxic | 0.8077 |
| Carcinogens | Non-carcinogens | 0.7024 |
| Fish Toxicity | High FHMT | 0.7976 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8830 |
| Honey Bee Toxicity | High HBT | 0.7877 |
| Biodegradation | Not ready biodegradable | 0.7826 |
| Acute Oral Toxicity | III | 0.5607 |
| Carcinogenicity (Three-class) | Non-required | 0.3486 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4097 | LogS |
| Caco-2 Permeability | 1.4554 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4107 | LD50, mol/kg |
| Fish Toxicity | 1.2319 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7321 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Heteroaromatic compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Heteroaromatic compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Thiophene - Organic disulfide - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
From ClassyFire