CHEMICAL AND PHYSICAL PROPERTIES
| Kovats Retention Index | 1877.9 |
|---|
COMPUTED DESCRIPTORS
| Molecular Weight | 217.4 g/mol |
|---|---|
| XLogP3 | 4.8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 9 |
| Exact Mass | 217.09589196 g/mol |
| Monoisotopic Mass | 217.09589196 g/mol |
| Topological Polar Surface Area | 69.8 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 142 |
| 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
8-(methylthio)octylisothiocyanate is an isothiocyanate that is octane in which two of the terminal methyl hydrogens at positions 1 and 8 have been replaced by isothiocyanato and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite. It is an isothiocyanate and a methyl sulfide. It derives from a hydride of an octane.