2-Methylpropane-1-thiol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Methylpropane-1-thiol |
| CAS number | 513-44-0 |
| COE number | 11536 |
| JECFA number | 512 |
| Flavouring type | substances |
| FL No. | 12.173 |
| 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 | 10558 |
| IUPAC Name | 2-methylpropane-1-thiol |
| InChI | InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3 |
| InChI Key | BDFAOUQQXJIZDG-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CS |
| Molecular Formula | C4H10S |
| Wikipedia | isobutanethiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 90.184 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 17.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A A A A A A A A A A A A A A A A A G A Q A A A A A D Q C E Q A C C A A A A A 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 A A A A A = = |
| Topological Polar Surface Area | 1.0 |
| Monoisotopic Mass | 90.05 |
| Exact Mass | 90.05 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| 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+ | 0.9847 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7204 |
| P-glycoprotein Substrate | Non-substrate | 0.8302 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9326 |
| Non-inhibitor | 0.9478 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9026 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6679 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8184 |
| CYP450 2D6 Substrate | Non-substrate | 0.7925 |
| CYP450 3A4 Substrate | Non-substrate | 0.7201 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7605 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9040 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9220 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9076 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9597 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8625 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9661 |
| Non-inhibitor | 0.9317 | |
| AMES Toxicity | Non AMES toxic | 0.9503 |
| Carcinogens | Carcinogens | 0.7403 |
| Fish Toxicity | High FHMT | 0.8077 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5888 |
| Honey Bee Toxicity | High HBT | 0.8416 |
| Biodegradation | Not ready biodegradable | 0.6826 |
| Acute Oral Toxicity | IV | 0.6200 |
| Carcinogenicity (Three-class) | Non-required | 0.5551 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0069 | LogS |
| Caco-2 Permeability | 1.6078 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2109 | LD50, mol/kg |
| Fish Toxicity | 2.0637 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3835 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thiols |
| Subclass | Alkylthiols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkylthiols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alkylthiol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
From ClassyFire