2-Methylpentadecane-2-thiol
PubChem CID: 545889
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | tert-Hexadecyl mercaptan, 25360-09-2, 2-methylpentadecane-2-thiol, tert-hexadecylmercaptan, potassium,2,6-ditert-butylphenolate, MFCD00043106, t-hexadecyl mercaptan, SCHEMBL50029, ABA36009, 1,1-Dimethyltetradecyl hydrosulfide #, NS00049761, 917392-21-3 |
|---|---|
| Ghose Rule | False |
| 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 | CCCCCCCCCCCCCCS)C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Thiols |
| Classyfire Subclass | Alkylthiols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpentadecane-2-thiol |
| Veber Rule | False |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H34S |
| Inchi Key | ZJCZFAAXZODMQT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | 1,1-dimethyltetradecyl hydrosulfide |
| Esol Class | Moderately soluble |
| Functional Groups | CS |
| Compound Name | 2-Methylpentadecane-2-thiol |
| Exact Mass | 258.238 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.238 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 258.5 |
| 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/C16H34S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2,3)17/h17H,4-15H2,1-3H3 |
| Smiles | CCCCCCCCCCCCCC(C)(C)S |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Rungia Pectinata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1197800