4-MERCAPTO-3-METHYL-2-BUTANOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-MERCAPTO-3-METHYL-2-BUTANOL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 33959-27-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13353282 |
| IUPAC Name | 3-methyl-4-sulfanylbutan-2-ol |
| InChI | InChI=1S/C5H12OS/c1-4(3-7)5(2)6/h4-7H,3H2,1-2H3 |
| InChI Key | BCYQZLULZVJEII-UHFFFAOYSA-N |
| Canonical SMILES | CC(CS)C(C)O |
| Molecular Formula | C5H12OS |
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 | 47.3 |
| 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 R S k w A K 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 A 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 | 1.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9530 |
| Human Intestinal Absorption | HIA+ | 0.9940 |
| Caco-2 Permeability | Caco2+ | 0.5964 |
| P-glycoprotein Substrate | Non-substrate | 0.7328 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9553 |
| Non-inhibitor | 0.9023 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9113 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5309 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8079 |
| CYP450 2D6 Substrate | Non-substrate | 0.8393 |
| CYP450 3A4 Substrate | Non-substrate | 0.7313 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6421 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8720 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8931 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8550 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9466 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8614 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9593 |
| Non-inhibitor | 0.8852 | |
| AMES Toxicity | Non AMES toxic | 0.8450 |
| Carcinogens | Carcinogens | 0.5904 |
| Fish Toxicity | Low FHMT | 0.5949 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9841 |
| Honey Bee Toxicity | High HBT | 0.8040 |
| Biodegradation | Not ready biodegradable | 0.6246 |
| Acute Oral Toxicity | III | 0.5316 |
| Carcinogenicity (Three-class) | Non-required | 0.7784 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.0166 | LogS |
| Caco-2 Permeability | 1.0065 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9753 | LD50, mol/kg |
| Fish Toxicity | 3.3610 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2480 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Secondary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary alcohol - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
From ClassyFire