4-Methyl-3-sulfanylhexan-1-ol
PubChem CID: 20551703
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| Compound Synonyms | SCHEMBL11267170 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 21.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCCCCCC))C))S |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Thiols |
| Classyfire Subclass | Alkylthiols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 65.9 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-3-sulfanylhexan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H16OS |
| Inchi Key | CBYLAMCWEXBWEE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-methyl-3-sulfanylhexan-1-ol |
| Esol Class | Very soluble |
| Functional Groups | CO, CS |
| Compound Name | 4-Methyl-3-sulfanylhexan-1-ol |
| Exact Mass | 148.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.092 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 148.27 |
| 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/C7H16OS/c1-3-6(2)7(9)4-5-8/h6-9H,3-5H2,1-2H3 |
| Smiles | CCC(C)C(CCO)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 Ruta Chalepensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17193326