1-(2-THIENYL)ETHANETHIOL
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 94089-02-8 |
| JECFA number: | 2112 |
| FEMA number: | 4646 |
| 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 | 2724626 |
| IUPAC Name | 1-thiophen-2-ylethanethiol |
| InChI | InChI=1S/C6H8S2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3 |
| InChI Key | NCCCTQRHFVSOMP-UHFFFAOYSA-N |
| Canonical SMILES | CC(C1=CC=CS1)S |
| Molecular Formula | C6H8S2 |
| Wikipedia | 1-(2-thienyl)ethanethiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 144.25 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 72.9 |
| 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 C A C E U A C y A Y A A A A y E A C B C A A A D A I A g C B B I i B g A A I g I I C K g E R C A A A A g g A A o i A c 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 | 29.2 |
| Monoisotopic Mass | 144.007 |
| Exact Mass | 144.007 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9828 |
| Human Intestinal Absorption | HIA+ | 0.9949 |
| Caco-2 Permeability | Caco2+ | 0.6413 |
| P-glycoprotein Substrate | Non-substrate | 0.7550 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9557 |
| Non-inhibitor | 0.9664 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8749 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5273 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6769 |
| CYP450 2D6 Substrate | Non-substrate | 0.8898 |
| CYP450 3A4 Substrate | Non-substrate | 0.8010 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7026 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6379 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7437 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5168 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9653 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6310 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9768 |
| Non-inhibitor | 0.9589 | |
| AMES Toxicity | Non AMES toxic | 0.9435 |
| Carcinogens | Non-carcinogens | 0.6919 |
| Fish Toxicity | High FHMT | 0.7869 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9620 |
| Honey Bee Toxicity | High HBT | 0.7992 |
| Biodegradation | Not ready biodegradable | 0.6471 |
| Acute Oral Toxicity | III | 0.8586 |
| Carcinogenicity (Three-class) | Warning | 0.4670 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8144 | LogS |
| Caco-2 Permeability | 1.5783 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5180 | LD50, mol/kg |
| Fish Toxicity | 1.5584 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2602 | 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 - Alkylthiol - 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