Octyl isothiocyanate
PubChem CID: 78161
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| Compound Synonyms | Octyl isothiocyanate, 4430-45-9, 1-Isothiocyanatooctane, n-Octyl isothiocyanate, octylisothiocyanate, 1-octyl isothiocyanate, MFCD00041139, Isothiocyanic acid, octyl ester, 9I83N3TI03, EINECS 224-625-5, DTXSID10196120, Octane, 1-isothiocyanato-, n-octylisothiocyanate, 1-Isothiocyanatooctane #, SCHEMBL331051, UNII-9I83N3TI03, CHEMBL2285740, octyl isothiocyanate, AldrichCPR, Isothiocyanic Acid n-Octyl Ester, DTXCID20118611, AKOS003354787, MS-20180, SY048573, DB-051207, NS00031409, O0464, D91876, EN300-7692016, 224-625-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCN=C=S |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Isothiocyanates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 117.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-isothiocyanatooctane |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H17NS |
| Inchi Key | YEZHGQZHWKJPCM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | octyl isothiocyanate |
| Esol Class | Soluble |
| Functional Groups | CN=C=S |
| Compound Name | Octyl isothiocyanate |
| Exact Mass | 171.108 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 171.108 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 171.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3 |
| Smiles | CCCCCCCCN=C=S |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700076