1-p-MENTHENE-8-THIOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | alpha,alpha-4-TRIMETHYL-3-CYCLOHEXENE-1-METHANETHIOL |
| Chemical Names: | 1-p-MENTHENE-8-THIOL |
| CAS number: | 71159-90-5 |
| JECFA number: | 523 |
| FEMA number: | 3700 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1999 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 896-JECFA 53/32 |
| Tox Monograph: | FAS 44-JECFA 53/125 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/152 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6427135 |
| IUPAC Name | 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol |
| InChI | InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 |
| InChI Key | ZQPCOAKGRYBBMR-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCC(CC1)C(C)(C)S |
| Molecular Formula | C10H18S |
| Wikipedia | 1-p-menthene-8-thiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.314 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 168.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 g A A A A A A A A A A A A A A A A G A Q A A A A A D Q C A Q A A C A A A A A A S A A i B C A A A A A A A g A A A A C A A A A A g A A A I A A Q A A A A A A g A A I A A M A g E A O 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 = = |
| Topological Polar Surface Area | 1.0 |
| Monoisotopic Mass | 170.113 |
| Exact Mass | 170.113 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9727 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.6377 |
| P-glycoprotein Substrate | Non-substrate | 0.5073 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8419 |
| Non-inhibitor | 0.6904 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8043 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5662 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7932 |
| CYP450 2D6 Substrate | Non-substrate | 0.8296 |
| CYP450 3A4 Substrate | Substrate | 0.5363 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7680 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6998 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9191 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7155 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8586 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5548 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9597 |
| Non-inhibitor | 0.8261 | |
| AMES Toxicity | Non AMES toxic | 0.8703 |
| Carcinogens | Non-carcinogens | 0.7687 |
| Fish Toxicity | High FHMT | 0.9913 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9917 |
| Honey Bee Toxicity | High HBT | 0.8623 |
| Biodegradation | Not ready biodegradable | 0.7281 |
| Acute Oral Toxicity | IV | 0.5280 |
| Carcinogenicity (Three-class) | Warning | 0.4693 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8837 | LogS |
| Caco-2 Permeability | 1.8781 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5719 | LD50, mol/kg |
| Fish Toxicity | 0.0700 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8112 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Menthane monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | P-menthane monoterpenoid - Monocyclic monoterpenoid - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
From ClassyFire