2-Oxazolidinethione, 5-ethyl-5-methyl-, (S)-
PubChem CID: 5315964
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| Compound Synonyms | Cleomine, 2-Oxazolidinethione, 5-ethyl-5-methyl-, (S)-, 3690-37-7, DTXSID30190382, AKOS006359103 |
|---|---|
| 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 | CC1CCCC1 |
| Deep Smiles | C[C@]CC))CNC=S)O5 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Azolidines |
| Scaffold Graph Node Level | SC1NCCO1 |
| Classyfire Subclass | Oxazolidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 137.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-ethyl-5-methyl-1,3-oxazolidine-2-thione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H11NOS |
| Scaffold Graph Node Bond Level | S=C1NCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMDUYWRBDHXKMS-LURJTMIESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.745 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.007 |
| Synonyms | 2-oxazolidinethione, 5-ethyl-5-methyl-, (s)-, cleomin |
| Esol Class | Very soluble |
| Functional Groups | S=C1NCCO1 |
| Compound Name | 2-Oxazolidinethione, 5-ethyl-5-methyl-, (S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 145.056 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 145.056 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 145.23 |
| 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 |
| Esol | -1.6383073999999997 |
| Inchi | InChI=1S/C6H11NOS/c1-3-6(2)4-7-5(9)8-6/h3-4H2,1-2H3,(H,7,9)/t6-/m0/s1 |
| Smiles | CC[C@]1(CNC(=S)O1)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cleome Gynandra (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Putranjiva Roxburghii (Plant) Rel Props:Reference:ISBN:9780387706375