Propyl Isothiocyanate
PubChem CID: 69403
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| Compound Synonyms | Propyl isothiocyanate, 628-30-8, 1-Isothiocyanatopropane, propylisothiocyanate, Propane, 1-isothiocyanato-, Isothiocyanic Acid Propyl Ester, n-Propyl isothiocyanate, Isothiocyanic acid, propyl ester, Isothiocyanic acid n-propyl ester, EINECS 211-035-8, AI3-37783, DTXSID50211881, MFCD00004823, n-propylisothiocyanate, 1-isothiocynatopropane, n-propyl-isothiocyanate, 1-propyl isothiocyanate, 1-isothiocyanato-propane, 1-Isothiocyanatopropane #, Propyl isothiocyanate, 98%, SCHEMBL330716, CHEMBL2251726, DTXCID80134372, STK399811, AKOS000212402, LS-12994, DB-080980, I0388, NS00035185, EN300-18647, D91136, 211-035-8 |
|---|---|
| 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 | CCCN=C=S |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Isothiocyanates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 63.9 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-isothiocyanatopropane |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H7NS |
| Inchi Key | KKASGUHLXWAKEZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | propyl-isothiocyanate |
| Esol Class | Very soluble |
| Functional Groups | CN=C=S |
| Compound Name | Propyl Isothiocyanate |
| Exact Mass | 101.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 101.03 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 101.17 |
| 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/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3 |
| Smiles | CCCN=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 Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205