3-(Methylthio)propan-1-ol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
Chemical name | 3-(Methylthio)propan-1-ol |
CAS number | 505-10-2 |
COE number | 11554 |
JECFA number | 461 |
Flavouring type | substances |
FL No. | 12.062 |
Mixture | No |
Purity of the named substance at least 95% unless otherwise specified | |
Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF2D Structure | |
CID | 10448 |
IUPAC Name | 3-methylsulfanylpropan-1-ol |
InChI | InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3 |
InChI Key | CZUGFKJYCPYHHV-UHFFFAOYSA-N |
Canonical SMILES | CSCCCO |
Molecular Formula | C4H10OS |
Wikipedia | 3-(methylthio)-1-propanol |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 106.183 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 3 |
Complexity | 23.5 |
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 C A C k w A K C A A A A A g g A A A A A A A A A A A A A A B A A A A A A A A A A E A A g 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 A A A A A A A A A A A A A A A A A A = = |
Topological Polar Surface Area | 45.5 |
Monoisotopic Mass | 106.045 |
Exact Mass | 106.045 |
XLogP3 | None |
XLogP3-AA | 0.5 |
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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB+ | 0.9783 |
Human Intestinal Absorption | HIA+ | 0.9925 |
Caco-2 Permeability | Caco2+ | 0.7051 |
P-glycoprotein Substrate | Non-substrate | 0.6405 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9215 |
Non-inhibitor | 0.9740 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8410 |
Distribution | ||
Subcellular localization | Lysosome | 0.7862 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.7920 |
CYP450 2D6 Substrate | Non-substrate | 0.7965 |
CYP450 3A4 Substrate | Non-substrate | 0.7132 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.8312 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.9436 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9613 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.9368 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9779 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9819 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8274 |
Non-inhibitor | 0.8765 | |
AMES Toxicity | Non AMES toxic | 0.9562 |
Carcinogens | Non-carcinogens | 0.7037 |
Fish Toxicity | Low FHMT | 0.7432 |
Tetrahymena Pyriformis Toxicity | Low TPT | 0.9952 |
Honey Bee Toxicity | High HBT | 0.7048 |
Biodegradation | Ready biodegradable | 0.6102 |
Acute Oral Toxicity | IV | 0.5570 |
Carcinogenicity (Three-class) | Non-required | 0.6270 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -0.4990 | LogS |
Caco-2 Permeability | 1.5257 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.5532 | LD50, mol/kg |
Fish Toxicity | 2.9255 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -1.1978 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Organosulfur compounds |
Class | Thioethers |
Subclass | Dialkylthioethers |
Intermediate Tree Nodes | Not available |
Direct Parent | Dialkylthioethers |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Dialkylthioether - Sulfenyl compound - 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 dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. |
From ClassyFire