Butane-1,2-dithiol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Butane-1,2-dithiol |
| CAS number | 16128-68-0 |
| COE number | 11909 |
| JECFA number | 537 |
| Flavouring type | substances |
| FL No. | 12.072 |
| 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 | 61829 |
| IUPAC Name | butane-1,2-dithiol |
| InChI | InChI=1S/C4H10S2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3 |
| InChI Key | LFTMJBWNOFFSRW-UHFFFAOYSA-N |
| Canonical SMILES | CCC(CS)S |
| Molecular Formula | C4H10S2 |
| Wikipedia | 1,2-butanedithiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 122.244 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 28.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g A 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 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 | 2.0 |
| Monoisotopic Mass | 122.022 |
| Exact Mass | 122.022 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| 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+ | 0.8825 |
| Human Intestinal Absorption | HIA+ | 0.9975 |
| Caco-2 Permeability | Caco2+ | 0.5454 |
| P-glycoprotein Substrate | Non-substrate | 0.6476 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9503 |
| Non-inhibitor | 0.9868 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9332 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7895 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7940 |
| CYP450 2D6 Substrate | Non-substrate | 0.7990 |
| CYP450 3A4 Substrate | Non-substrate | 0.7971 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5323 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7778 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8736 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9479 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7740 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9804 |
| Non-inhibitor | 0.9229 | |
| AMES Toxicity | Non AMES toxic | 0.9677 |
| Carcinogens | Carcinogens | 0.5577 |
| Fish Toxicity | High FHMT | 0.9413 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6494 |
| Honey Bee Toxicity | High HBT | 0.8126 |
| Biodegradation | Ready biodegradable | 0.5172 |
| Acute Oral Toxicity | III | 0.7256 |
| Carcinogenicity (Three-class) | Non-required | 0.6481 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2915 | LogS |
| Caco-2 Permeability | 1.0445 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1598 | LD50, mol/kg |
| Fish Toxicity | 2.6545 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7028 | 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