4-Methylthiobutyl Isothiocyanate Details
:
IUPAC Name
1-isothiocyanato-4-methylsulfanylbutane
:Chemical Class
Ester
:CAS Registry Number
4430-36-8
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 78160 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 161.288 |
| Molecular Formula | C6H11NS2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| IUPAC Name | 1-isothiocyanato-4-methylsulfanylbutane |
| Canonical SMILES | CSCCCCN=C=S |
| PUBCHEM IUPAC INCHIKEY | IHQDGXUYTSZGOG-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.687 |
Absorption and Metabolism information
| XLOGP3 AA | 3 |
| CACTVS TPSA | 69.8 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 2.269 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Single-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.1307 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 4430-36-8 | 4-Methylthiobutyl Isothiocyanate |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)