7-(Dimethylamino)-5-methoxy-1,2,3-benzotrithiol-4-ol
PubChem CID: 163077815
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 229.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(dimethylamino)-5-methoxy-1,2,3-benzotrithiol-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C9H11NO2S3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZJGGUEDMOWKIIO-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.644 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.624 |
| Compound Name | 7-(Dimethylamino)-5-methoxy-1,2,3-benzotrithiol-4-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.995 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.995 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 261.399 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0610365999999996 |
| Inchi | InChI=1S/C9H11NO2S3/c1-10(2)5-4-6(12-3)7(11)9-8(5)13-15-14-9/h4,11H,1-3H3 |
| Smiles | CN(C)C1=CC(=C(C2=C1SSS2)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saccharum Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients