3-Mercapto-2-methylpentan-1-ol
PubChem CID: 6430888
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| Compound Synonyms | 227456-27-1, 3-Mercapto-2-methylpenta-1-ol, 3-mercapto-2-methylpentan-1-ol, 2-methyl-3-sulfanylpentan-1-ol, 3-mercapto-2-methylpentanol, 1-Pentanol, 3-mercapto-2-methyl-, FEMA no. 3996, UNII-7XRY329G5S, 7XRY329G5S, 3-mercapto-2-methyl-1-pentanol, 3-Mercapto-2-methylpentan-1-ol (racemic), 3-Mercapto-2-methylpentan-1-ol, (+/-)-, 3-Mercapto-2-methylpentan-1-ol (racemic) [FHFI], DTXSID20870267, MFCD08741458, SCHEMBL1011492, 2-methyl-3-sulanylpentan-1-ol, DTXCID50818036, 2-Methyl-3-sulphanylpentan-1-ol, CHEBI:193636, AKOS006291547, M3274, NS00121816, A10541, Q27268990, 607-151-7, 927-385-6 |
|---|---|
| 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 | CCCCCO))C))S |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Thiols |
| Description | Aroma constituent of cut, raw onion. Powerful flavour compound. 3-Mercapto-2-methylpentanol is found in onion-family vegetables. |
| Classyfire Subclass | Alkylthiols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 56.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-3-sulfanylpentan-1-ol |
| Prediction Hob | 1.0 |
| Class | Thiols |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.6 |
| Superclass | Organosulfur compounds |
| Subclass | Alkylthiols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | HABNNYNSJFKZFE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.461 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.183 |
| Synonyms | 3-Mercapto-2-methylpentan-1-ol, 2-Methyl-3-sulphanylpentan-1-ol, 3-mercapto-2-methylpentan-1-ol |
| Esol Class | Very soluble |
| Functional Groups | CO, CS |
| Compound Name | 3-Mercapto-2-methylpentan-1-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.4697128 |
| Inchi | InChI=1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3 |
| Smiles | CCC(C(C)CO)S |
| Nring | 0.0 |
| 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 Allium Ampeloprasum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15137816 - 2. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all