3-MERCAPTO-3-METHYL-1-BUTANOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-MERCAPTO-3-METHYL-1-BUTANOL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 34300-94-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 520682 |
| IUPAC Name | 3-methyl-3-sulfanylbutan-1-ol |
| InChI | InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3 |
| InChI Key | GBCGIJAYTBMFHI-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(CCO)S |
| Molecular Formula | C5H12OS |
| Wikipedia | 3-mercapto-3-methyl-1-butanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 120.21 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 52.0 |
| 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 C A A A D A C g w A I C A A A A A g 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 E A A A A A A A Q A A E A A A A A A A A A A A I A A A A A A 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 | 21.2 |
| Monoisotopic Mass | 120.061 |
| Exact Mass | 120.061 |
| XLogP3 | None |
| XLogP3-AA | 0.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9650 |
| Human Intestinal Absorption | HIA+ | 0.9838 |
| Caco-2 Permeability | Caco2+ | 0.6040 |
| P-glycoprotein Substrate | Non-substrate | 0.5914 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9534 |
| Non-inhibitor | 0.9684 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9254 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6900 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7495 |
| CYP450 2D6 Substrate | Non-substrate | 0.8247 |
| CYP450 3A4 Substrate | Non-substrate | 0.6242 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6009 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8455 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9187 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8576 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9213 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8787 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9887 |
| Non-inhibitor | 0.8695 | |
| AMES Toxicity | Non AMES toxic | 0.9062 |
| Carcinogens | Non-carcinogens | 0.6513 |
| Fish Toxicity | High FHMT | 0.5725 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9807 |
| Honey Bee Toxicity | High HBT | 0.7747 |
| Biodegradation | Not ready biodegradable | 0.6590 |
| Acute Oral Toxicity | III | 0.6874 |
| Carcinogenicity (Three-class) | Non-required | 0.7164 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8186 | LogS |
| Caco-2 Permeability | 1.2016 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0409 | LD50, mol/kg |
| Fish Toxicity | 3.1837 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1916 | 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 - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - 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