(4S,5S)-4-(4-hydroxy-3-methoxyphenyl)-4-(1H-imidazol-2-yl)trithian-5-ol
PubChem CID: 14704858
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,5S)-4-(4-hydroxy-3-methoxyphenyl)-4-(1H-imidazol-2-yl)trithian-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C13H14N2O3S3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UOBFZNJEPLRDAO-WCQYABFASA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -0.53 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.243 |
| Compound Name | (4S,5S)-4-(4-hydroxy-3-methoxyphenyl)-4-(1H-imidazol-2-yl)trithian-5-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.017 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.017 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 342.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.978214447619048 |
| Inchi | InChI=1S/C13H14N2O3S3/c1-18-10-6-8(2-3-9(10)16)13(12-14-4-5-15-12)11(17)7-19-21-20-13/h2-6,11,16-17H,7H2,1H3,(H,14,15)/t11-,13+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@]2([C@H](CSSS2)O)C3=NC=CN3)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Spigelia Anthelmia (Plant) Rel Props:Source_db:cmaup_ingredients