2-THIENYL MERCAPTAN
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-THIENYL MERCAPTAN |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7774-74-5 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 522674 |
| IUPAC Name | thiophene-2-thiol |
| InChI | InChI=1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H |
| InChI Key | SWEDAZLCYJDAGW-UHFFFAOYSA-N |
| Canonical SMILES | C1=CSC(=C1)S |
| Molecular Formula | C4H4S2 |
| Wikipedia | 2-thiophenethiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.196 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 44.8 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 w A Y A A A A y E A C B C A A A D 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 | 29.2 |
| Monoisotopic Mass | 115.975 |
| Exact Mass | 115.975 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9849 |
| Human Intestinal Absorption | HIA+ | 0.9742 |
| Caco-2 Permeability | Caco2+ | 0.6120 |
| P-glycoprotein Substrate | Non-substrate | 0.8197 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9519 |
| Non-inhibitor | 0.9031 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8423 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4977 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7553 |
| CYP450 2D6 Substrate | Non-substrate | 0.8694 |
| CYP450 3A4 Substrate | Non-substrate | 0.8253 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7301 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5000 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6842 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6582 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9554 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8023 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9872 |
| Non-inhibitor | 0.9566 | |
| AMES Toxicity | Non AMES toxic | 0.9365 |
| Carcinogens | Non-carcinogens | 0.6999 |
| Fish Toxicity | High FHMT | 0.7871 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9137 |
| Honey Bee Toxicity | High HBT | 0.8020 |
| Biodegradation | Not ready biodegradable | 0.7573 |
| Acute Oral Toxicity | III | 0.6884 |
| Carcinogenicity (Three-class) | Warning | 0.4022 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9304 | LogS |
| Caco-2 Permeability | 1.6429 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2818 | LD50, mol/kg |
| Fish Toxicity | 1.3627 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7976 | 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 - Arylthiol - 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