Heptane, 1-isothiocyanato-
PubChem CID: 78152
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| Compound Synonyms | Heptyl isothiocyanate, 4426-83-9, 1-Isothiocyanatoheptane, Heptane, 1-isothiocyanato-, Heptylisothiocyanate, 1-heptyl isothiocyanate, n-Heptyl isothiocyanate, n-heptylisothiocyanate, EINECS 224-610-3, AI3-28262, DTXSID5063449, MFCD00041138, 1-Isothiocyanatoheptane #, SCHEMBL330703, CHEMBL2285739, DTXCID1040299, AKOS003352784, LS-13491, DB-051202, NS00031404, E78221, A826524, 224-610-3 |
|---|---|
| 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 | CCCCCCCN=C=S |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Isothiocyanates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 106.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-isothiocyanatoheptane |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15NS |
| Inchi Key | LIPUQNPCPLDDBO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | heptyl isothiocyanate |
| Esol Class | Soluble |
| Functional Groups | CN=C=S |
| Compound Name | Heptane, 1-isothiocyanato- |
| Exact Mass | 157.093 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 157.093 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 157.28 |
| 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/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3 |
| Smiles | CCCCCCCN=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 Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699748 - 2. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700076 - 3. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698955