3-Mercaptohexanol
PubChem CID: 521348
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| Compound Synonyms | 3-mercapto-1-hexanol, 51755-83-0, 3-mercaptohexan-1-ol, 3-Mercaptohexanol, 3-sulfanylhexan-1-ol, 1-Hexanol, 3-mercapto-, 3-Thiohexan-1-ol, 3-Sulphanylhexan-1-ol, UNII-U3TIX8Z92N, U3TIX8Z92N, 3-Sulfanyl-1-hexanol, 3-Mercapto hexan-1-ol, FEMA NO. 3850, CHEBI:77690, FEMA 3850, 3-MERCAPTOHEXANOL [FHFI], DTXSID70866216, 3-MERCAPTOHEXANOL, (+/-)-, FEMA NO. 3851, MERCAPTOHEXANOL-, 3-Mercapto-1-hexanol, 3-Mercaptohexanol, 3-Sulfanylhexan-1-ol, MFCD00792515, P-3MH cpd, 3-Sulphanyl-1-hexanol, 3-mercapto-hexan-1-ol, 3-Sulfanyl-1-hexanol #, SCHEMBL113617, DTXCID80814526, 3-Mercapto-1-hexanol, AldrichCPR, LMFA05000539, AKOS005145549, FM35711, AS-57339, DB-052018, M2168, NS00125559, D84193, EN300-6932665, Q27147277, 440-730-0, 610-721-8, 922-990-1 |
|---|---|
| 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 | CCCCCCO)))S |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Thiols |
| Description | Constituent of volatile oil of yellow passion fruit (Passiflora edulis f. flavicarpa). (R)-3-Mercaptohexanol is found in fruits. |
| Classyfire Subclass | Alkylthiols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 47.8 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-sulfanylhexan-1-ol |
| Class | Thiols |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.5 |
| Superclass | Organosulfur compounds |
| Subclass | Alkylthiols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14OS |
| Inchi Key | TYZFMFVWHZKYSE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (R)-3-Mercapto-1-hexanol, (R)-3-Mercaptohexanol, (S)-3-Mercapto-1-hexanol, xi-3-Mercapto-1-hexanol, 3-Mercapto hexan-1-ol, 3-Mercapto-1-hexanol, 3-Mercaptohexanol, 3-Sulfanyl-1-hexanol, 3-sulfanylhexan-1-ol, 3-Sulphanylhexan-1-ol, FEMA 3850, 3-Mercaptohexan-1-ol, 3-Sulphanyl-1-hexanol, 3-Sulfanylhexan-1-ol, 3-mercapto Hexan-1-ol, 3-mercaptohexanol |
| Esol Class | Very soluble |
| Functional Groups | CO, CS |
| Compound Name | 3-Mercaptohexanol |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3 |
| Smiles | CCCC(CCO)S |
| 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:Reference:https://doi.org/10.1080/10412905.2008.9700021