Cyclopentyl isothiocyanate
PubChem CID: 141792
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| Compound Synonyms | Cyclopentyl isothiocyanate, 33522-03-1, Isothiocyanatocyclopentane, DTXSID20187160, Cyclopentane, isothiocyanato-, MFCD00040877, isothiocyanato-cyclopentane, Isothiocyanatocyclopentane #, SCHEMBL710256, DTXCID30109651, IBA52203, BBL027955, STL377981, AKOS000211795, Cyclopentyl isothiocyanate, AldrichCPR, PS-10317, DB-068846, EN300-43742, G77553, A821814, 641-305-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | S=C=NCCCCC5 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Isothiocyanates |
| Scaffold Graph Node Level | C1CCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | isothiocyanatocyclopentane |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H9NS |
| Scaffold Graph Node Bond Level | C1CCCC1 |
| Inchi Key | PJOODZCPFADLCI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cyclopentyl isothiocianate |
| Esol Class | Soluble |
| Functional Groups | CN=C=S |
| Compound Name | Cyclopentyl isothiocyanate |
| Exact Mass | 127.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 127.046 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 127.21 |
| 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/C6H9NS/c8-5-7-6-3-1-2-4-6/h6H,1-4H2 |
| Smiles | C1CCC(C1)N=C=S |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700377