Thiarubrine B
PubChem CID: 441551
Connections displayed (default: 10).
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| Compound Synonyms | Thiarubrine B, Thiarubrin B, Thiarubrine B [MI], 71539-72-5, UNII-69062K06O1, 3-but-3-en-1-ynyl-6-penta-1,3-diynyldithiine, O-dithiin, 3-(3-buten-1-ynyl)-6-(1,3-pentadiynyl)-, 3-(3,5-Hexadien-1-ynyl)-6-(1-propynyl)-1,2-dithiin, 1,2-Dithiin, 3-(3-buten-1-ynyl)-6-(1,3-pentadiynyl)-, 69062K06O1, C08462, AC1L9BAS, CHEBI:9539, SCHEMBL1652904, DTXSID00221773, 3-but-3-en-1-ynyl-6-penta-1,3-diynyl-dithiine, Q27108432, 3-(3-Buten-1-ynyl)-6-(1,3-pentadiynyl)-1,2-dithiin, 3-(3-butene-1-ynyl)-6-(1,3-pentadiynyl)-1,2-dithiin |
|---|---|
| Topological Polar Surface Area | 50.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-but-3-en-1-ynyl-6-penta-1,3-diynyldithiine |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C13H8S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXWWIWROJFOGMW-UHFFFAOYSA-N |
| Fcsp3 | 0.0769230769230769 |
| Logs | -6.381 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.029 |
| Compound Name | Thiarubrine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.007 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.007 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6623142 |
| Inchi | InChI=1S/C13H8S2/c1-3-5-7-9-13-11-10-12(14-15-13)8-6-4-2/h4,10-11H,2H2,1H3 |
| Smiles | CC#CC#CC1=CC=C(SS1)C#CC=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ficus Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lycoris Squamigera (Plant) Rel Props:Source_db:cmaup_ingredients