General Information

Chemical nameS-2-Butyl 3-methylbutanethioate
CAS number2432-91-9
Flavouring typesubstances
FL No.12.106
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
CID102815
IUPAC NameS-butan-2-yl 3-methylbutanethioate
InChIInChI=1S/C9H18OS/c1-5-8(4)11-9(10)6-7(2)3/h7-8H,5-6H2,1-4H3
InChI KeyMQAVHZCNCJTJJP-UHFFFAOYSA-N
Canonical SMILESCCC(C)SC(=O)CC(C)C
Molecular FormulaC9H18OS

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight174.302
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Complexity121.0
CACTVS Substructure Key Fingerprint A A A D c e B w 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 A A A A D Q C E w A C C A A A A A A g I A A A Q A A A A A A A A A B A A A A E A A A A A A B A g A A A A A A A A A A A g 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 = =
Topological Polar Surface Area42.4
Monoisotopic Mass174.108
Exact Mass174.108
XLogP3None
XLogP3-AA3.2
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count11
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9834
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.6925
P-glycoprotein SubstrateNon-substrate0.8048
P-glycoprotein InhibitorNon-inhibitor0.8265
Non-inhibitor0.9110
Renal Organic Cation TransporterNon-inhibitor0.9487
Distribution
Subcellular localizationMitochondria0.4204
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8089
CYP450 2D6 SubstrateNon-substrate0.8618
CYP450 3A4 SubstrateNon-substrate0.6659
CYP450 1A2 InhibitorNon-inhibitor0.7176
CYP450 2C9 InhibitorNon-inhibitor0.8512
CYP450 2D6 InhibitorNon-inhibitor0.9387
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.9707
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8402
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9698
Non-inhibitor0.8700
AMES ToxicityNon AMES toxic0.9608
CarcinogensCarcinogens 0.7518
Fish ToxicityHigh FHMT0.9451
Tetrahymena Pyriformis ToxicityHigh TPT0.9694
Honey Bee ToxicityHigh HBT0.8576
BiodegradationNot ready biodegradable0.5803
Acute Oral ToxicityIII0.6909
Carcinogenicity (Three-class)Non-required0.6454

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.4820LogS
Caco-2 Permeability1.4346LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.5459LD50, mol/kg
Fish Toxicity1.1501pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2847pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassFatty Acyls
SubclassFatty acyl thioesters
Intermediate Tree NodesNot available
Direct ParentFatty acyl thioesters
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsFatty acyl thioester - Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.

From ClassyFire