6-Mercapto-1-hexanol
PubChem CID: 560126
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| Compound Synonyms | 6-Mercapto-1-hexanol, 1633-78-9, 6-MERCAPTOHEXAN-1-OL, 1-Hexanol, 6-mercapto-, 6-sulfanylhexan-1-ol, MFCD00068552, DTXSID90339932, 6-Mercaptohexanol, 6-Hydroxy-1-hexanethiol, 1-Mercapto-6-hexanol, 6-Hydroxy-1-hexanethiol, 6-Hydroxyhexyl Mercaptan, 6-Mercaptohexanol, Mercaptohexanol, 6-Mercapto-1-hexanole, 6-mercapto-hexan-1-ol, 6-Sulfanyl-1-hexanol #, SCHEMBL36563, 6-Mercapto-1-hexanol, 97%, 6-Mercapto-1-hexanol, 99%, DTXCID60291013, BCP24942, AKOS024384068, FM35354, HY-W105718, AS-57660, M2266, EN300-314574, N11988, 629-484-7 |
|---|---|
| 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 | OCCCCCCS |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Thiols |
| Description | 6-mercapto-hexan-1-ol, also known as 6-hydroxy-1-hexanethiol, is a member of the class of compounds known as alkylthiols. Alkylthiols are organic compounds containing the thiol functional group linked to an alkyl chain. 6-mercapto-hexan-1-ol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 6-mercapto-hexan-1-ol can be found in guava, which makes 6-mercapto-hexan-1-ol a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Alkylthiols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 39.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-sulfanylhexan-1-ol |
| Class | Thiols |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.3 |
| Superclass | Organosulfur compounds |
| Subclass | Alkylthiols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14OS |
| Inchi Key | UGZAJZLUKVKCBM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 6-Hydroxy-1-hexanethiol, 6-mercapto-1-Hexanol, 6-mercapto-hexan-1-ol |
| Esol Class | Very soluble |
| Functional Groups | CO, CS |
| Compound Name | 6-Mercapto-1-hexanol |
| Kingdom | Organic compounds |
| Exact Mass | 134.077 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.077 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 134.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H14OS/c7-5-3-1-2-4-6-8/h7-8H,1-6H2 |
| Smiles | C(CCCS)CCO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkylthiols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all