Mercapto-p-menthan-3-one, cis-
PubChem CID: 71587112
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Mercapto-p-menthan-3-one, cis-, FEMA No. 4300, cis-, UNII-FE1QQR929L, FE1QQR929L, p-Menthan-3-one, 1-mercapto-, stereoisomer, cis-, (2S,5S)-2-Isopropyl-5-methyl-5-sulfanyl-cyclohexanone, 32637-93-7, (+-)-(2S,5S)-2-isopropyl-5-methyl-5-sulfanyl-cyclohexanone, (2S,5S)-2-Isopropyl-5-methyl-5-sulfanyl-cyclohexanone, (+-)-, DTXSID30186321, (+/-)-(2S,5S)-2-ISOPROPYL-5-METHYL-5-SULFANYL-CYCLOHEXANONE, (2S,5S)-2-ISOPROPYL-5-METHYL-5-SULFANYL-CYCLOHEXANONE, (+/-)-, cis-mercapto-p-menthan-3-one, DTXCID40108812, Q27277941 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CC[C@@H]CC[C@]CC6=O)))C)S)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 188.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,5S)-5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18OS |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Inchi Key | LCFWUUYRTYROGC-WPRPVWTQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | p-menthan-3-one,cis |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CS |
| Compound Name | Mercapto-p-menthan-3-one, cis- |
| Exact Mass | 186.108 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.108 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18OS/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-8,12H,4-6H2,1-3H3/t8-,10-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@](CC1=O)(C)S |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644084