1,2,4,6-Tetrathiepane
PubChem CID: 520423
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| Compound Synonyms | 1,2,4,6-Tetrathiepane, 1,2,4,6-tetrathiacycloheptane, DTXSID30334345, 292-45-5, [1,2,4,6]tetrathiepane, SCHEMBL4457261, CHEMBL4277825, DTXCID40285435 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 40.2 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,4,6-tetrathiepane |
| Prediction Hob | 1.0 |
| Class | Thioacetals |
| Xlogp | 2.3 |
| Superclass | Organosulfur compounds |
| Subclass | Dithioacetals |
| Molecular Formula | C3H6S4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCABDMYFXTZXMI-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.278 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.014 |
| Synonyms | 1,2,4,6-Tetrathiacycloheptane, Rocaglamide, Rocaglamide (FR aglaia elliptifolia) |
| Compound Name | 1,2,4,6-Tetrathiepane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 169.935 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 169.935 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 170.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -2.3262638 |
| Inchi | InChI=1S/C3H6S4/c1-4-2-6-7-3-5-1/h1-3H2 |
| Smiles | C1SCSSCS1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Dithioacetals |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Solida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cyclamen Persicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Daniellia Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Genipa Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Physocarpus Opulifolius (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Picea Sitchensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all