5-Methyl-2-furanmethanethiol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 5-Methyl-2-furanmethanethiol |
| CAS number | 59303-05-8 |
| Flavouring type | substances |
| FL No. | 13.149 |
| 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 | 521873 |
| IUPAC Name | (5-methylfuran-2-yl)methanethiol |
| InChI | InChI=1S/C6H8OS/c1-5-2-3-6(4-8)7-5/h2-3,8H,4H2,1H3 |
| InChI Key | MGLMZOFGBDYNMH-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(O1)CS |
| Molecular Formula | C6H8OS |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.189 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 74.9 |
| 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 S A A A A A A A A A A A A A A A A A B g A A A G g Q A A A A A C A S E 0 A C y B I A A B E S I A K B S A A A C C A A k I A A I i A E G C M g M J j K E N R q C G S C k w B E I q Y e 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 A A A A = = |
| Topological Polar Surface Area | 14.1 |
| Monoisotopic Mass | 128.03 |
| Exact Mass | 128.03 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9946 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.6572 |
| P-glycoprotein Substrate | Non-substrate | 0.8014 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8263 |
| Non-inhibitor | 0.8897 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7912 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4603 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7795 |
| CYP450 2D6 Substrate | Non-substrate | 0.8540 |
| CYP450 3A4 Substrate | Non-substrate | 0.7278 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5152 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7823 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8933 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5440 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9386 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6319 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7781 |
| Non-inhibitor | 0.8952 | |
| AMES Toxicity | Non AMES toxic | 0.8741 |
| Carcinogens | Non-carcinogens | 0.6249 |
| Fish Toxicity | Low FHMT | 0.8885 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7033 |
| Honey Bee Toxicity | High HBT | 0.7412 |
| Biodegradation | Not ready biodegradable | 0.6229 |
| Acute Oral Toxicity | II | 0.5580 |
| Carcinogenicity (Three-class) | Danger | 0.5510 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1743 | LogS |
| Caco-2 Permeability | 1.3701 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3724 | LD50, mol/kg |
| Fish Toxicity | 2.2312 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1076 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Heteroaromatic compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Heteroaromatic compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Furan - Oxacycle - Alkylthiol - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
From ClassyFire