3,12-Dithia-6,9-diazatricyclo[7.4.0.02,7]tridec-2(7)-en-8-one
PubChem CID: 6425567
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| Compound Synonyms | SCHEMBL4155225, AAFINAHKSLUCFK-UHFFFAOYSA-N, 3,12-dithia-6,9-diazatricyclo[7.4.0.02,7]tridec-2(7)-en-8-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C2CCCCC12 |
| Deep Smiles | O=CC=CCN5CCSC6))))))SCCN6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1C2NCCSC2C2CSCCN12 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,12-dithia-6,9-diazatricyclo[7.4.0.02,7]tridec-2(7)-en-8-one |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.5 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12N2OS2 |
| Scaffold Graph Node Bond Level | O=C1C2=C(SCCN2)C2CSCCN12 |
| Inchi Key | AAFINAHKSLUCFK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 5,9a-Dihydro-5-oxopyrrolo(2,1-c-3,4-b')dithiomorpholine, DOPDTM, aminoethylcysteine ketimine decarboxylated dimer |
| Esol Class | Very soluble |
| Functional Groups | CN1CC2=C(NCCS2)C1=O, CSC |
| Compound Name | 3,12-Dithia-6,9-diazatricyclo[7.4.0.02,7]tridec-2(7)-en-8-one |
| Kingdom | Organic compounds |
| Exact Mass | 228.039 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.039 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 228.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H12N2OS2/c12-9-7-8(14-3-1-10-7)6-5-13-4-2-11(6)9/h6,10H,1-5H2 |
| Smiles | C1CSC2=C(N1)C(=O)N3C2CSCC3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alpha amino acids and derivatives |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11902974