S-(Methylthiomethyl) 2-methylpropanethioate
General Information
| Chemical name | S-(Methylthiomethyl) 2-methylpropanethioate |
| CAS number | 77974-85-7 |
| Flavouring type | substances |
| FL No. | 12.189 |
| 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 | 53471898 |
| IUPAC Name | S-(methylsulfanylmethyl) 2-methylpropanethioate |
| InChI | InChI=1S/C6H12OS2/c1-5(2)6(7)9-4-8-3/h5H,4H2,1-3H3 |
| InChI Key | BUOOBCHAUHUKHM-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(=O)SCSC |
| Molecular Formula | C6H12OS2 |
| Wikipedia | S-(methylthiomethyl) 2-methylpropanethioate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 164.281 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 91.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I A B 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 A A G g Q A A A A A D Q C A w A C C A A A A A A g I A A A Q A A A A A Q A A A B A A A A E 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 A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 67.7 |
| Monoisotopic Mass | 164.033 |
| Exact Mass | 164.033 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9871 |
| Human Intestinal Absorption | HIA+ | 0.9962 |
| Caco-2 Permeability | Caco2+ | 0.6519 |
| P-glycoprotein Substrate | Non-substrate | 0.7595 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9006 |
| Non-inhibitor | 0.8839 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9004 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4567 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8144 |
| CYP450 2D6 Substrate | Non-substrate | 0.8377 |
| CYP450 3A4 Substrate | Non-substrate | 0.5997 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7542 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8829 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9347 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8946 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9772 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9296 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9643 |
| Non-inhibitor | 0.8992 | |
| AMES Toxicity | Non AMES toxic | 0.8968 |
| Carcinogens | Carcinogens | 0.6563 |
| Fish Toxicity | High FHMT | 0.6168 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6483 |
| Honey Bee Toxicity | High HBT | 0.8385 |
| Biodegradation | Ready biodegradable | 0.6273 |
| Acute Oral Toxicity | III | 0.5942 |
| Carcinogenicity (Three-class) | Non-required | 0.5962 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2669 | LogS |
| Caco-2 Permeability | 1.7187 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8359 | LD50, mol/kg |
| Fish Toxicity | 2.2310 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3901 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioacetals |
| Subclass | Dithioacetals |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dithioacetals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Thioacetal - Carbothioic s-ester - Thiocarboxylic acid ester - Dialkylthioether - Sulfenyl compound - Thioether - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dithioacetals. These are compounds containing a dithioacetal functional group with the general structure R2C(SR')2. |
From ClassyFire