2-Methylundecane-2-thiol
PubChem CID: 82330
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Methylundecane-2-thiol, 10059-13-9, 2-Undecanethiol, 2-methyl-, EINECS 233-191-6, 2-Methylundecyl-2-thiol, 2-methyl-2-undecanethiol, 1,1-Dimethyl-decyl-mercaptan, DTXSID00143406, tertiary dodecyl mercaptan, 2-methyl-undecane-2-thiol, SCHEMBL21128, SCHEMBL564605, DTXCID1065897, 1,1-Dimethyldecyl hydrosulfide #, NS00022992, E76524 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 1.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCCCS)C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Thiols |
| Classyfire Subclass | Alkylthiols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylundecane-2-thiol |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H26S |
| Inchi Key | FRQQKWGDKVGLFI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | tert-dodecylthiol |
| Esol Class | Moderately soluble |
| Functional Groups | CS |
| Compound Name | 2-Methylundecane-2-thiol |
| Exact Mass | 202.176 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.176 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 202.4 |
| 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/C12H26S/c1-4-5-6-7-8-9-10-11-12(2,3)13/h13H,4-11H2,1-3H3 |
| Smiles | CCCCCCCCCC(C)(C)S |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1611484