CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Pale yellow liquid; Penetrating raddish-like aroma |
|---|---|
| Solubility | Very slightly soluble in water; freely soluble in ether |
| Density | 1.035-1.041 (20°) |
| Refractive Index | 1.534-1.540 |
| Kovats Retention Index | 1660 |
COMPUTED DESCRIPTORS
| Molecular Weight | 189.3 g/mol |
|---|---|
| XLogP3 | 3.7 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Exact Mass | 189.06459183 g/mol |
| Monoisotopic Mass | 189.06459183 g/mol |
| Topological Polar Surface Area | 69.8 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 119 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
1-isothiocyanato-6-(methylsulfanyl)hexane is a isothiocyanate that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by isothiocyanato and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite, an antineoplastic agent, an EC 4.1.1.17 (ornithine decarboxylase) inhibitor and a neuroprotective agent. It is an isothiocyanate and a methyl sulfide. It derives from a hydride of a hexane.