AromaDb: A Database of Plant's Aroma Molecules

5-Metylthiopentyl Isothiocyanate Details

: IUPAC Name
1-isothiocyanato-5-methylsulfanylpentane
:Chemical Class
:CAS Registry Number
4430-42-6
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID206037
Molecular Weight (mg/mol)175.315
Molecular FormulaC7H13NS2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
IUPAC Name1-isothiocyanato-5-methylsulfanylpentane
Canonical SMILESCSCCCCCN=C=S
PUBCHEM IUPAC INCHIKEYHBVIMVJTUQNSEP-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.999

Absorption and Metabolism information

XLOGP3 AA3.3
CACTVS TPSA69.8
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.725
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.08292 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 4430-42-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 4430-42-6 5-Metylthiopentyl Isothiocyanate

Compound Image


2D Structure

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