Butane-2-thiol
General Information
| Chemical name | Butane-2-thiol |
| CAS number | 513-53-1 |
| Flavouring type | substances |
| FL No. | 12.104 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10560 |
| IUPAC Name | butane-2-thiol |
| InChI | InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3 |
| InChI Key | LOCHFZBWPCLPAN-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)S |
| Molecular Formula | C4H10S |
| Wikipedia | 2-butanethiol |
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 | 19.6 |
| 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 C A 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 | 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+ | 0.9773 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7105 |
| P-glycoprotein Substrate | Non-substrate | 0.7897 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9218 |
| Non-inhibitor | 0.9504 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9549 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6986 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7996 |
| CYP450 2D6 Substrate | Non-substrate | 0.7889 |
| CYP450 3A4 Substrate | Non-substrate | 0.7817 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6977 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8402 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8826 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8354 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9632 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7511 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9790 |
| Non-inhibitor | 0.9265 | |
| AMES Toxicity | Non AMES toxic | 0.9717 |
| Carcinogens | Carcinogens | 0.7259 |
| Fish Toxicity | High FHMT | 0.9171 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6408 |
| Honey Bee Toxicity | High HBT | 0.8726 |
| Biodegradation | Not ready biodegradable | 0.5384 |
| Acute Oral Toxicity | III | 0.6320 |
| Carcinogenicity (Three-class) | Non-required | 0.5534 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0755 | LogS |
| Caco-2 Permeability | 1.6063 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5415 | LD50, mol/kg |
| Fish Toxicity | 1.6417 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5758 | 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