Naphthalene-2-thiol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Naphthalene-2-thiol |
| CAS number | 91-60-1 |
| COE number | 2330 |
| JECFA number | 531 |
| Flavouring type | substances |
| FL No. | 12.033 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7058 |
| IUPAC Name | naphthalene-2-thiol |
| InChI | InChI=1S/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H |
| InChI Key | RFCQDOVPMUSZMN-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C2C=C(C=CC2=C1)S |
| Molecular Formula | C10H8S |
| Wikipedia | 2-naphthalenethiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.234 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 133.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w A A B A A A A A A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A D B U A A A G A Q A A A A A D A C A W A A w A c A A A A S A A i B C A A A C A A A g A A A I i B g A A I g I I C K A E R C A I A A g g A A I i A c A g I A O k A A A g A A Q A A A g A A E A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 1.0 |
| Monoisotopic Mass | 160.035 |
| Exact Mass | 160.035 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9749 |
| Human Intestinal Absorption | HIA+ | 0.9962 |
| Caco-2 Permeability | Caco2+ | 0.7297 |
| P-glycoprotein Substrate | Non-substrate | 0.7860 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8962 |
| Non-inhibitor | 0.8704 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8123 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8178 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7624 |
| CYP450 2D6 Substrate | Non-substrate | 0.8498 |
| CYP450 3A4 Substrate | Non-substrate | 0.7788 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6523 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6254 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8885 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6392 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7038 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8355 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9761 |
| Non-inhibitor | 0.8841 | |
| AMES Toxicity | AMES toxic | 0.7236 |
| Carcinogens | Non-carcinogens | 0.7194 |
| Fish Toxicity | High FHMT | 0.9840 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9849 |
| Honey Bee Toxicity | High HBT | 0.8407 |
| Biodegradation | Not ready biodegradable | 0.9740 |
| Acute Oral Toxicity | III | 0.8406 |
| Carcinogenicity (Three-class) | Warning | 0.3901 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.5149 | LogS |
| Caco-2 Permeability | 1.9972 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4499 | LD50, mol/kg |
| Fish Toxicity | 0.6688 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6412 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Naphthalenes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthalenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Naphthalene - Thiophenol - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
From ClassyFire