Relevant Data

Food Additives Approved in the United States:

Food Additives Approved by WHO:


General Information

Chemical nameThiophenol
CAS number108-98-5
COE number11585
JECFA number525
Flavouring typesubstances
FL No.12.080
MixtureNo
Purity of the named substance at least 95% unless otherwise specified
Reference bodyEFSA

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID7969
IUPAC Namebenzenethiol
InChIInChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
InChI KeyRMVRSNDYEFQCLF-UHFFFAOYSA-N
Canonical SMILESC1=CC=C(C=C1)S
Molecular FormulaC6H6S
Wikipediathiophenol

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight110.174
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Complexity46.1
CACTVS Substructure Key Fingerprint A A A D c Y B g 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 w A A A A A A A A A A A B A A A A G A Q A A A A A C A C A U A A w A Y A A A A S A A C B C A A A C A A A g A A A I i B g A A I g I I C K A E R C A I A A g g A A I i A c 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 Area1.0
Monoisotopic Mass110.019
Exact Mass110.019
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count7
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


Food Additives Biosynthesis/Degradation


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9775
Human Intestinal AbsorptionHIA+0.9893
Caco-2 PermeabilityCaco2+0.8002
P-glycoprotein SubstrateNon-substrate0.8636
P-glycoprotein InhibitorNon-inhibitor0.9709
Non-inhibitor0.9805
Renal Organic Cation TransporterNon-inhibitor0.8560
Distribution
Subcellular localizationLysosome0.5290
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7890
CYP450 2D6 SubstrateNon-substrate0.8741
CYP450 3A4 SubstrateNon-substrate0.8293
CYP450 1A2 InhibitorNon-inhibitor0.6501
CYP450 2C9 InhibitorNon-inhibitor0.5071
CYP450 2D6 InhibitorNon-inhibitor0.9195
CYP450 2C19 InhibitorNon-inhibitor0.5940
CYP450 3A4 InhibitorNon-inhibitor0.9053
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6467
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9782
Non-inhibitor0.9621
AMES ToxicityNon AMES toxic0.9600
CarcinogensNon-carcinogens0.6115
Fish ToxicityHigh FHMT0.9216
Tetrahymena Pyriformis ToxicityHigh TPT0.9217
Honey Bee ToxicityHigh HBT0.8334
BiodegradationNot ready biodegradable0.8261
Acute Oral ToxicityI0.6795
Carcinogenicity (Three-class)Warning0.4483

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.2865LogS
Caco-2 Permeability2.1370LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.6282LD50, mol/kg
Fish Toxicity1.1358pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8050pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassThiophenols
SubclassNot available
Intermediate Tree NodesNot available
Direct ParentThiophenols
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsThiophenol - Monocyclic benzene moiety - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.

From ClassyFire