Hexyl isothiocyanate
PubChem CID: 78120
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| Compound Synonyms | Hexyl isothiocyanate, 4404-45-9, 1-Isothiocyanatohexane, 1-Hexyl isothiocyanate, n-Hexyl isothiocyanate, Hexane, 1-isothiocyanato-, Hexylisothiocyanate, Isothiocyanic acid, hexyl ester, CCRIS 7549, 1-Isothiocyanato-hexane, UNII-2S7C3GA0Z5, 2S7C3GA0Z5, EINECS 224-549-2, FEMA NO. 4422, HEXYL ISOTHIOCYANATE, 1-, DTXSID50196023, HEXYL ISOTHIOCYANATE [FHFI], MFCD00014445, n-hexylisothiocyanate, 1-Isothiocyanatohexane #, Hexyl isothiocyanate, 95%, SCHEMBL331230, CHEMBL298717, DTXCID60118514, AKOS001044539, FS-3912, DB-051186, NS00031384, EN300-17186, D95721, Q27255537, Z56899052 |
|---|---|
| Ghose Rule | False |
| 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 | CCCCCCN=C=S |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Isothiocyanates |
| Description | Isolated from radish (Raphanus sativus) and other crucifers. 1-Isothiocyanatohexane is found in brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 95.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-isothiocyanatohexane |
| Class | Isothiocyanates |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 3.9 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H13NS |
| Inchi Key | WXYAXKKXIGHXDS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1-Hexyl isothiocyanate, Hexane, 1-isothiocyanato-, Hexyl isothiocyanate, Isothiocyanic acid, hexyl ester, N-hexyl isothiocyanate, N-Hexyl isothiocyanic acid, N-hexyl mustard oil, N-Hexyl isothiocyanate, 1-isothiocyanato-Hexane, N-Hexyl mustard oil, hexyl isothiocyanate |
| Esol Class | Soluble |
| Functional Groups | CN=C=S |
| Compound Name | Hexyl isothiocyanate |
| Kingdom | Organic compounds |
| Exact Mass | 143.077 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 143.077 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 143.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3 |
| Smiles | CCCCCCN=C=S |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isothiocyanates |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701196 - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699748 - 3. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1079 - 4. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698955