8-[(R)-methylsulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne
PubChem CID: 163083214
Connections displayed (default: 10).
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| Topological Polar Surface Area | 36.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-[(R)-methylsulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C14H10OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDLFDRNEHPOIHC-MRXNPFEDSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -5.113 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.467 |
| Compound Name | 8-[(R)-methylsulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.045 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.045 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 226.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.79616 |
| Inchi | InChI=1S/C14H10OS/c1-4-6-8-9-11-13-14(16(3)15)12-10-7-5-2/h4,13H,1H2,2-3H3/t16-/m1/s1 |
| Smiles | CC#CC#CC(=CC#CC#CC=C)[S@](=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Rupestre (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trachycarpus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients