3,4-DIMETHYLTHIOPHENE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 632-15-5 |
| JECFA number: | 2110 |
| FEMA number: | 4645 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 79089 |
| IUPAC Name | 3,4-dimethylthiophene |
| InChI | InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3 |
| InChI Key | GPSFYJDZKSRMKZ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CSC=C1C |
| Molecular Formula | C6H8S |
| Wikipedia | 3,4-dimethylthiophene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 112.19 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 53.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g A A B A 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 i A Y A A A A i E A g B C A A A D A I A g C B A A i B A 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 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 = = |
| Topological Polar Surface Area | 28.2 |
| Monoisotopic Mass | 112.035 |
| Exact Mass | 112.035 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9882 |
| Human Intestinal Absorption | HIA+ | 0.9928 |
| Caco-2 Permeability | Caco2+ | 0.7013 |
| P-glycoprotein Substrate | Non-substrate | 0.7476 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9026 |
| Non-inhibitor | 0.9678 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8801 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5393 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7616 |
| CYP450 2D6 Substrate | Non-substrate | 0.8594 |
| CYP450 3A4 Substrate | Non-substrate | 0.7492 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5442 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7391 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7925 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5075 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9623 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7106 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9739 |
| Non-inhibitor | 0.9363 | |
| AMES Toxicity | Non AMES toxic | 0.8284 |
| Carcinogens | Non-carcinogens | 0.6860 |
| Fish Toxicity | High FHMT | 0.7576 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9663 |
| Honey Bee Toxicity | High HBT | 0.7182 |
| Biodegradation | Not ready biodegradable | 0.9001 |
| Acute Oral Toxicity | III | 0.7273 |
| Carcinogenicity (Three-class) | Warning | 0.3817 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4179 | LogS |
| Caco-2 Permeability | 1.6763 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8505 | LD50, mol/kg |
| Fish Toxicity | 1.2560 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4898 | 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 - Hydrocarbon derivative - 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