(3E)-3-(methoxymethylidene)pyrrolidine-2-thione
PubChem CID: 15747403
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| Compound Synonyms | AKOS006359604 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1C |
| Np Classifier Class | Pyrrolidine alkaloids |
| Deep Smiles | CO/C=CCCNC5=S |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Thiolactams |
| Scaffold Graph Node Level | CC1CCNC1S |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3-(methoxymethylidene)pyrrolidine-2-thione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H9NOS |
| Scaffold Graph Node Bond Level | C=C1CCNC1=S |
| Inchi Key | FXKRKZYGKOWUNE-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-(methoxymethylene)-2-pyrrolidinethione |
| Esol Class | Very soluble |
| Functional Groups | CO/C=C1CCNC1=S |
| Compound Name | (3E)-3-(methoxymethylidene)pyrrolidine-2-thione |
| Exact Mass | 143.04 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 143.04 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 143.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H9NOS/c1-8-4-5-2-3-7-6(5)9/h4H,2-3H2,1H3,(H,7,9)/b5-4+ |
| Smiles | CO/C=C/1\CCNC1=S |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729