3-MERCAPTO-2-BUTANONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-MERCAPTO-2-BUTANONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 40789-98-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 38679 |
| IUPAC Name | 3-sulfanylbutan-2-one |
| InChI | InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3 |
| InChI Key | XLMPYCGSRHSSSX-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(=O)C)S |
| Molecular Formula | C4H8OS |
| Wikipedia | 3-mercapto-2-butanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 104.167 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 60.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 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 C A S E w A C C A A A A A A Q I A I A Q A A A A A A A A A A A A A A E 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 18.1 |
| Monoisotopic Mass | 104.03 |
| Exact Mass | 104.03 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9833 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.7199 |
| P-glycoprotein Substrate | Non-substrate | 0.8474 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9327 |
| Non-inhibitor | 0.9781 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9281 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5499 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7812 |
| CYP450 2D6 Substrate | Non-substrate | 0.9042 |
| CYP450 3A4 Substrate | Non-substrate | 0.7543 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7286 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8889 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9481 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8534 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9541 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8143 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9742 |
| Non-inhibitor | 0.9538 | |
| AMES Toxicity | Non AMES toxic | 0.8332 |
| Carcinogens | Carcinogens | 0.6605 |
| Fish Toxicity | Low FHMT | 0.5234 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5140 |
| Honey Bee Toxicity | High HBT | 0.8844 |
| Biodegradation | Ready biodegradable | 0.6874 |
| Acute Oral Toxicity | III | 0.7103 |
| Carcinogenicity (Three-class) | Non-required | 0.7045 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2881 | LogS |
| Caco-2 Permeability | 1.6309 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9461 | LD50, mol/kg |
| Fish Toxicity | 2.9774 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6110 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Ketone - Alkylthiol - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
From ClassyFire