S-METHYL BENZOTHIOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | S-METHYL BENZOTHIOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 5925-68-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 80024 |
| IUPAC Name | S-methyl benzenecarbothioate |
| InChI | InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 |
| InChI Key | RQVWTMCUTHKGCM-UHFFFAOYSA-N |
| Canonical SMILES | CSC(=O)C1=CC=CC=C1 |
| Molecular Formula | C8H8OS |
| Wikipedia | S-methyl thiobenzoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.211 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 116.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I 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 A A A A A A A A A A A B A A A A G g Q A A A A A D A C A 2 A C y A I A A A A i I A i B S A A A C A A A k A B A I i A E A A M g I I D K g F R C A I Q A g g A A I i Y c I i A C O 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 | 42.4 |
| Monoisotopic Mass | 152.03 |
| Exact Mass | 152.03 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9724 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8698 |
| P-glycoprotein Substrate | Non-substrate | 0.7902 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9731 |
| Non-inhibitor | 0.9903 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8788 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5515 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7154 |
| CYP450 2D6 Substrate | Non-substrate | 0.9297 |
| CYP450 3A4 Substrate | Non-substrate | 0.7884 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8771 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9562 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8424 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9790 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7833 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9630 |
| Non-inhibitor | 0.9744 | |
| AMES Toxicity | Non AMES toxic | 0.9392 |
| Carcinogens | Non-carcinogens | 0.6813 |
| Fish Toxicity | High FHMT | 0.8726 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9975 |
| Honey Bee Toxicity | High HBT | 0.7999 |
| Biodegradation | Not ready biodegradable | 0.5989 |
| Acute Oral Toxicity | III | 0.7767 |
| Carcinogenicity (Three-class) | Non-required | 0.7177 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2133 | LogS |
| Caco-2 Permeability | 2.1502 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1608 | LD50, mol/kg |
| Fish Toxicity | 1.8750 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0924 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Thiobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoyl - Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. |
From ClassyFire