5-Phenyl-2-oxazolidinethione
PubChem CID: 10397377
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| Compound Synonyms | 5-Phenyl-2-oxazolidinethione, Barbarin, 3433-15-6, 5-phenyl-1,3-oxazolidine-2-thione, 5-phenyloxazolidine-2-thione, 5-phenyl-oxazolidine-2-thione, CHEMBL4761035, DTXSID80439197, (R)-5-phenyl-2-oxazolidinethione, AKOS006332042, DB-081786 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCCCC2)C1 |
| Deep Smiles | S=CNCCO5)cccccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | SC1NCC(C2CCCCC2)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-phenyl-1,3-oxazolidine-2-thione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H9NOS |
| Scaffold Graph Node Bond Level | S=C1NCC(c2ccccc2)O1 |
| Inchi Key | ULDSUTWYOBXEBV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | barbarin, resedinine |
| Esol Class | Soluble |
| Functional Groups | S=C1NCCO1 |
| Compound Name | 5-Phenyl-2-oxazolidinethione |
| Exact Mass | 179.04 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 179.04 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 179.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H9NOS/c12-9-10-6-8(11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,12) |
| Smiles | C1C(OC(=S)N1)C2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Reseda Luteola (Plant) Rel Props:Reference:ISBN:9788185042084