2-Thiophenemethanethiol
General Information
| Chemical name | 2-Thiophenemethanethiol |
| CAS number | 6258-63-5 |
| Flavouring type | substances |
| FL No. | 15.108 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 80408 |
| IUPAC Name | thiophen-2-ylmethanethiol |
| InChI | InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 |
| InChI Key | GCZQHDFWKVMZOE-UHFFFAOYSA-N |
| Canonical SMILES | C1=CSC(=C1)CS |
| Molecular Formula | C5H6S2 |
| Wikipedia | thenyl mercaptan |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 130.223 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 54.0 |
| 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 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 Y 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 | 129.991 |
| Exact Mass | 129.991 |
| 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+ | 0.9872 |
| Human Intestinal Absorption | HIA+ | 0.9937 |
| Caco-2 Permeability | Caco2+ | 0.6449 |
| P-glycoprotein Substrate | Non-substrate | 0.8107 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9547 |
| Non-inhibitor | 0.9057 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7954 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5132 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7398 |
| CYP450 2D6 Substrate | Non-substrate | 0.8570 |
| CYP450 3A4 Substrate | Non-substrate | 0.8187 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5094 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6065 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6335 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6279 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9338 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7834 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9645 |
| Non-inhibitor | 0.9485 | |
| AMES Toxicity | Non AMES toxic | 0.8874 |
| Carcinogens | Non-carcinogens | 0.6735 |
| Fish Toxicity | High FHMT | 0.6868 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9446 |
| Honey Bee Toxicity | High HBT | 0.8031 |
| Biodegradation | Ready biodegradable | 0.5848 |
| Acute Oral Toxicity | II | 0.4764 |
| Carcinogenicity (Three-class) | Warning | 0.3649 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3385 | LogS |
| Caco-2 Permeability | 1.6317 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3366 | LD50, mol/kg |
| Fish Toxicity | 1.2682 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1285 | 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