1-Isothiocyanato-8-(methylsulfenyl)-octane - CAS 4430-41-5
Catalog: |
BB060518 |
Product Name: |
1-Isothiocyanato-8-(methylsulfenyl)-octane |
CAS: |
4430-41-5 |
Synonyms: |
1-Isothiocyanato-8-(methylthio)octane; 8-methylthiooctyl isothiocyanate; (8-Isothiocyanatooctyl)(methyl)sulfane; 1-isothiocyanato-8-methylsulfanyloctane; 1-isothiocyanato-8-(methylsulfanyl)octane; 1-Isothiocyanato-8-(methylsulfenyl)-octane |
IUPAC Name: | 1-isothiocyanato-8-methylsulfanyloctane |
Description: | 1-Isothiocyanato-8-(methylsulfenyl)-octane is a synthetic analogue of Erucin. |
Molecular Weight: | 217.4 |
Molecular Formula: | C10H19NS2 |
Canonical SMILES: | CSCCCCCCCCN=C=S |
InChI: | InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3 |
InChI Key: | BFBMDZOSZQDEKW-UHFFFAOYSA-N |
Boiling Point: | 317.00 to 318.00 °C at 760.00 mm Hg (est) |
Solubility: | 2.696 mg/l at 25 °C (est) |
LogP: | 4.461 (est) |
Complexity: | 142 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 217.09589196 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 217.09589196 |
Rotatable Bond Count: | 9 |
Topological Polar Surface Area: | 69.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.8 |
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