1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene, 9CI
PubChem CID: 101600317
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| Compound Synonyms | 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene, 9CI |
|---|---|
| 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 | C1CCCCC2CC2CCCC1 |
| Np Classifier Class | Humulane sesquiterpenoids |
| Deep Smiles | C/C=C/CCC)C)/C=CCCCCC%11))S3))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Thiiranes |
| Description | Constituent of hops |
| Scaffold Graph Node Level | C1CCCCC2SC2CCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z,7Z)-1,5,5,8-tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene |
| Class | Thiiranes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.6 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24S |
| Scaffold Graph Node Bond Level | C1=CCCC2SC2CC=CCC1 |
| Inchi Key | RNAZTWUZAUOIKC-QZFXXANLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene, 9CI, 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene, 9ci, 1,2-epithiohumulene |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C, C/C=CC, CC1SC1(C)C |
| Compound Name | 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene, 9CI |
| Kingdom | Organic compounds |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24S/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8- |
| Smiles | C/C/1=C/CC(/C=C\CC2(C(S2)CC1)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Thiiranes |
| Np Classifier Superclass | Sesquiterpenoids |
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