Amyl isothiocyanate
PubChem CID: 69415
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| Compound Synonyms | Pentyl isothiocyanate, 629-12-9, 1-Isothiocyanatopentane, Amyl isothiocyanate, n-Amyl isothiocyanate, 1-pentyl isothiocyanate, n-Pentyl isothiocyanate, Pentane, 1-isothiocyanato-, KL6U8NL15R, 1-isothiocyanato-pentane, EINECS 211-075-6, FEMA NO. 4417, DTXSID10212071, AMYL ISOTHIOCYANATE [FHFI], ISOTHIOCYANIC ACID, PENTYL ESTER, pentylisothiocyanate, MFCD00014444, UNII-KL6U8NL15R, 1-Isothiocyanatopentane #, SCHEMBL175645, CHEMBL1814589, DTXCID10134562, BBL027805, GEO-02897, STK802154, AKOS000212508, BP-12930, DB-054327, NS00022579, Q27282319, 211-075-6 |
|---|---|
| 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 | CCCCCN=C=S |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Isothiocyanates |
| Description | Isolated from Japanese radish (Raphanus sativus variety niger) roots. 1-Isothiocyanatopentane is found in brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-isothiocyanatopentane |
| Class | Isothiocyanates |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 3.5 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H11NS |
| Inchi Key | SGHJUJBYMSVAJY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-Isothiocyanato-pentane, n-Amyl isothiocyanate, N-pentyl isothiocyanate, Pentane, 1-isothiocyanato-, Pentyl isothiocyanate, 1-isothiocyanato-Pentane, N-Amyl isothiocyanate, N-Pentyl isothiocyanate, pentyl isothiocyanate |
| Esol Class | Soluble |
| Functional Groups | CN=C=S |
| Compound Name | Amyl isothiocyanate |
| Kingdom | Organic compounds |
| Exact Mass | 129.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 129.061 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 129.229 |
| 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/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3 |
| Smiles | CCCCCN=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 Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699748