CYCLOPENTANETHIOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | CYCLOPENTYL MERCAPTAN |
| Chemical Names: | CYCLOPENTANETHIOL |
| CAS number: | 1679-07-8 |
| COE number: | 2321 |
| JECFA number: | 516 |
| FEMA number: | 3262 |
| 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 | 15510 |
| IUPAC Name | cyclopentanethiol |
| InChI | InChI=1S/C5H10S/c6-5-3-1-2-4-5/h5-6H,1-4H2 |
| InChI Key | WVDYBOADDMMFIY-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC(C1)S |
| Molecular Formula | C5H10S |
| Wikipedia | cyclopentanethiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.195 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 37.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g A A B A A A A A A A A A A A A A A A A A A Y 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 A 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 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 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 | 102.05 |
| Exact Mass | 102.05 |
| 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 | 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+ | 0.9820 |
| Human Intestinal Absorption | HIA+ | 0.9698 |
| Caco-2 Permeability | Caco2+ | 0.6387 |
| P-glycoprotein Substrate | Non-substrate | 0.8140 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9563 |
| Non-inhibitor | 0.9812 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8412 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6958 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8227 |
| CYP450 2D6 Substrate | Non-substrate | 0.7928 |
| CYP450 3A4 Substrate | Non-substrate | 0.7725 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8135 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8884 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6408 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8949 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5229 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9709 |
| Non-inhibitor | 0.9342 | |
| AMES Toxicity | Non AMES toxic | 0.9176 |
| Carcinogens | Non-carcinogens | 0.7835 |
| Fish Toxicity | High FHMT | 0.8591 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8309 |
| Honey Bee Toxicity | High HBT | 0.8303 |
| Biodegradation | Not ready biodegradable | 0.5476 |
| Acute Oral Toxicity | III | 0.4855 |
| Carcinogenicity (Three-class) | Non-required | 0.4399 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2187 | LogS |
| Caco-2 Permeability | 1.7794 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1684 | LD50, mol/kg |
| Fish Toxicity | 1.9753 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0691 | 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 homomonocyclic compounds |
| Substituents | Alkylthiol - Hydrocarbon derivative - Aliphatic homomonocyclic 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