Mintsulfide
PubChem CID: 14564587
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| Compound Synonyms | Mintsulfide, Mintsulfite, Mint sulphide, .alpha.-Mintsulfide, DTXSID40868141, CHEBI:168587, HVLGGQYBXOJMLO-UHFFFAOYSA-N, 4,8-Epithioazulene, decahydro-3a-methyl-7-methylene-1-(1-methylethyl)-, [1S-(1.alpha.,3a.alpha.,4.alpha.,8.alpha.,8a.alpha.)]-, 2-methyl-8-methylidene-5-propan-2-yl-11-thiatricyclo[5.3.1.02,6]undecane, 3a-Methyl-7-methylidene-1-(propan-2-yl)decahydro-4,8-epithioazulene, (1S,3aR,4R,8R,8aS)-1-Isopropyl-3a-methyl-7-methylenedecahydro-4,8-epithioazulene, 4,8-Epithioazulene, decahydro-3a-methyl-7-methylene-1-(1-methylethyl)-, (1S,3aR,4R,8R,8aS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 25.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC1C1CCCC21 |
| Np Classifier Class | Isodaucane sesquiterpenoids |
| Deep Smiles | CCCCCCC5CSC5CCC6=C))))))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Mentha piperita oil. Mintsulfide is found in herbs and spices. |
| Scaffold Graph Node Level | CC1CCC2SC1C1CCCC21 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-8-methylidene-5-propan-2-yl-11-thiatricyclo[5.3.1.02,6]undecane |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24S |
| Scaffold Graph Node Bond Level | C=C1CCC2SC1C1CCCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVLGGQYBXOJMLO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.579 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 4.519 |
| Synonyms | Mint sulphide, Mintsulfite, Mintsulphide, mint sulpfide, mint sulphide, mint sulfide, mintsulfide, mintsulphide |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CSC |
| Compound Name | Mintsulfide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.16 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 236.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.1252287999999995 |
| Inchi | InChI=1S/C15H24S/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(16-12)13(11)15/h9,11-14H,3,5-8H2,1-2,4H3 |
| Smiles | CC(C)C1CCC2(C1C3C(=C)CCC2S3)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699407 - 2. Outgoing r'ship
FOUND_INto/from Aster Ageratoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699408 - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643695 - 4. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753 - 6. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 7. Outgoing r'ship
FOUND_INto/from Myristica Malabarica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699293 - 8. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753 - 9. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698676 - 10. Outgoing r'ship
FOUND_INto/from Solidago Virgaurea (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199811/12)13:6<373::aid-ffj749>3.0.co;2-g - 11. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1308 - 12. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1493406