3-(METHYLTHIO)METHYLTHIOPHENE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-(METHYLTHIO)METHYLTHIOPHENE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 61675-72-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 20158044 |
| IUPAC Name | 3-(methylsulfanylmethyl)thiophene |
| InChI | InChI=1S/C6H8S2/c1-7-4-6-2-3-8-5-6/h2-3,5H,4H2,1H3 |
| InChI Key | YWUFGNXATBTVEB-UHFFFAOYSA-N |
| Canonical SMILES | CSCC1=CSC=C1 |
| Molecular Formula | C6H8S2 |
| Wikipedia | 3-(methylthio)methylthiophene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 144.25 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 63.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g A A B g A A A A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A A A B g A A A G A Q A A A A A D A C E W A C y A Y A A A A i E A i B C A A A D A I 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 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 | 53.5 |
| Monoisotopic Mass | 144.007 |
| Exact Mass | 144.007 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9897 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2+ | 0.6634 |
| P-glycoprotein Substrate | Non-substrate | 0.6435 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9511 |
| Non-inhibitor | 0.8497 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7710 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4915 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7558 |
| CYP450 2D6 Substrate | Non-substrate | 0.8398 |
| CYP450 3A4 Substrate | Non-substrate | 0.7390 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6941 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7573 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7612 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6259 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9573 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6338 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9203 |
| Non-inhibitor | 0.9464 | |
| AMES Toxicity | Non AMES toxic | 0.7893 |
| Carcinogens | Non-carcinogens | 0.7329 |
| Fish Toxicity | High FHMT | 0.5899 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9609 |
| Honey Bee Toxicity | High HBT | 0.7061 |
| Biodegradation | Not ready biodegradable | 0.7923 |
| Acute Oral Toxicity | III | 0.8445 |
| Carcinogenicity (Three-class) | Non-required | 0.4053 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8327 | LogS |
| Caco-2 Permeability | 1.6266 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7995 | LD50, mol/kg |
| Fish Toxicity | 1.7795 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0919 | 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 - Dialkylthioether - Sulfenyl compound - Thioether - 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