3-(Methylthio)-1-hexanol
PubChem CID: 65413
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| Compound Synonyms | 3-(Methylthio)-1-hexanol, 51755-66-9, 3-(Methylthio)hexan-1-ol, 3-(Methylthio)hexanol, 3-methylsulfanylhexan-1-ol, 1-Hexanol, 3-(methylthio)-, 3-methylthio-1-hexanol, 3-(Methylmercapto)-1-hexanol, FEMA No. 3438, 3-(methyl thio) hexanol, CFU4A74TQT, EINECS 257-380-8, 3-(methylsulfanyl)hexan-1-ol, R-3-(Methylthio)-1-hexanol, AI3-37114, 3-METHYLTHIO-1-HEXANOL [FHFI], (+/-)-3-(METHYLTHIO)-1-HEXANOL, 3-(METHYLTHIO)-1-HEXANOL, (+/-)-, UNII-CFU4A74TQT, 3-methylthiohexanol, MFCD00010674, 3-(methylthio) hexanol, 3-(Methylthio)-hexan-1-ol, SCHEMBL112659, DTXSID10866215, 3-(Methylthio)-1-hexanol, 97%, AKOS015897450, LS-13380, 3-(Methylthio)-1-hexanol, >=97%, FG, DB-003339, M2050, NS00056372, 3-(METHYLTHIO)-1-HEXANOL, (+/-), D91575, Q27275437, 3-(Methylthio)-1-hexanol, 3-(Methylthio)hexanol, 1-Hexanol, 3-(methylthio)-, 257-380-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCCCO)))SC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Thioethers |
| Description | Flavouring ingredient |
| Classyfire Subclass | Dialkylthioethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 56.9 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylsulfanylhexan-1-ol |
| Class | Thioethers |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.9 |
| Superclass | Organosulfur compounds |
| Subclass | Dialkylthioethers |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H16OS |
| Inchi Key | JSASXSHMJYRPCM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-(Methylthio)-1-hexanol, 3-Methylthiohexanol, FEMA 3438, R-3-(methylthio)-1-Hexanol, (S)-3-Methylthiohexanol, (R)-3-Methylthiohexanol, 3-(Methylsulphanyl)hexan-1-ol, 3-(methylthio)hexan-1-ol, 3-(methylthio)hexanol |
| Esol Class | Very soluble |
| Functional Groups | CO, CSC |
| Compound Name | 3-(Methylthio)-1-hexanol |
| Kingdom | Organic compounds |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3 |
| Smiles | CCCC(CCO)SC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dialkylthioethers |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070604 - 2. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729