Thiarubrine A
PubChem CID: 72386
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| Compound Synonyms | Thiarubrine A, thiarubrin a, 63543-09-9, Thiarubrin(e) A, 3-(5-Hexene-1,3-diynyl)-6-(1-propynyl)-1,2-dithiin, 1,2-Dithiin, 3-(5-hexene-1,3-diynyl)-6-(1-propynyl)-, DVV5W0EG1Z, 3-(hexa-5-en-1,3-diyn-1-yl)-6-(prop-1-yn-1-yl)-1,2-dithiine, 1-(2-Methyleth-1-yn)-4-(hex-1,3-diyn-5-ene)-2,3-dithiacyclohex-1,3-diene, 3-hex-5-en-1,3-diynyl-6-prop-1-ynyl-dithiine, 3-hex-5-en-1,3-diynyl-6-prop-1-ynyldithiine, UNII-DVV5W0EG1Z, Thiorubrine A, THIARUBRINE A [MI], CHEBI:9538, SCHEMBL1653142, DTXSID80212947, LMFA12000371, C08461, Q27108431, 1,2-DITHIIN, 3-(5-HEXENE-1,3-DIYN-1-YL)-6-(1-PROPYN-1-YL)- |
|---|---|
| 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-hex-5-en-1,3-diynyl-6-prop-1-ynyldithiine |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C13H8S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZHCLKKXXPKULI-UHFFFAOYSA-N |
| Fcsp3 | 0.0769230769230769 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Thiarubrine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.007 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,10-11H,1H2,2H3 |
| Smiles | CC#CC1=CC=C(SS1)C#CC#CC=C |
| 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 - 5. Outgoing r'ship
FOUND_INto/from Phragmites Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients