(2,6,6-Trimethylcyclohex-1-enylmethanesulfonyl)benzene
PubChem CID: 586248
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| Compound Synonyms | (2,6,6-Trimethylcyclohex-1-enylmethanesulfonyl)benzene, 56691-74-8, 1-Phenylsulfonylmethyl-2,6,6-trimethylcyclohexene, SCHEMBL3393374, DTXSID30342965, WQRHISGXRFLGKQ-UHFFFAOYSA-N, Benzene, [[(2,6,6-trimethyl-1-cyclohexen-1-yl)methyl]sulfonyl]-, Q63395648, ([(2,6,6-Trimethyl-1-cyclohexen-1-yl)methyl]sulfonyl)benzene # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C)(CC1CCCCC1)C1CCCCC1 |
| Deep Smiles | CC=CCS=O)=O)cccccc6))))))))CCCC6)))C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OS(O)(CC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzenesulfonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O2S |
| Scaffold Graph Node Bond Level | O=S(=O)(CC1=CCCCC1)c1ccccc1 |
| Inchi Key | WQRHISGXRFLGKQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (2,6,6-trimethylcyclohex-1-enylmethanesulfonyl)benzene |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, cS(C)(=O)=O |
| Compound Name | (2,6,6-Trimethylcyclohex-1-enylmethanesulfonyl)benzene |
| Exact Mass | 278.134 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.134 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H22O2S/c1-13-8-7-11-16(2,3)15(13)12-19(17,18)14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-12H2,1-3H3 |
| Smiles | CC1=C(C(CCC1)(C)C)CS(=O)(=O)C2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211