1-MERCAPTO-2-PROPANONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 1-MERCAPTO-2-PROPANONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 24653-75-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 520144 |
| IUPAC Name | 1-sulfanylpropan-2-one |
| InChI | InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3 |
| InChI Key | USVCRBGYQRVTNK-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CS |
| Molecular Formula | C3H6OS |
| Wikipedia | 1-mercapto-2-propanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 90.14 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 42.2 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A 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 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 A = = |
| Topological Polar Surface Area | 18.1 |
| Monoisotopic Mass | 90.014 |
| Exact Mass | 90.014 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9884 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7350 |
| P-glycoprotein Substrate | Non-substrate | 0.8361 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8714 |
| Non-inhibitor | 0.9472 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8874 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5864 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8013 |
| CYP450 2D6 Substrate | Non-substrate | 0.8810 |
| CYP450 3A4 Substrate | Non-substrate | 0.7436 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5253 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9362 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9573 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8825 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9696 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8504 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9089 |
| Non-inhibitor | 0.9413 | |
| AMES Toxicity | Non AMES toxic | 0.8385 |
| Carcinogens | Carcinogens | 0.6927 |
| Fish Toxicity | Low FHMT | 0.7273 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9155 |
| Honey Bee Toxicity | High HBT | 0.8053 |
| Biodegradation | Ready biodegradable | 0.6788 |
| Acute Oral Toxicity | II | 0.5229 |
| Carcinogenicity (Three-class) | Non-required | 0.6887 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.4515 | LogS |
| Caco-2 Permeability | 1.5357 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5911 | LD50, mol/kg |
| Fish Toxicity | 2.4772 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6832 | 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