8-(methylthio)octylamine
CNP0083876.0 · C9H21NS · View on COCONUT ↗
Identifiers
| Name | 8-(methylthio)octylamine |
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| IUPAC Name | 8-methylsulfanyloctan-1-amine |
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| COCONUT ID | CNP0083876.0 |
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| CAS | 98958-45-3 |
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| InChIKey | FBFJELLIZHWAOM-UHFFFAOYSA-N |
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| InChI | InChI=1S/C9H21NS/c1-11-9-7-5-3-2-4-6-8-10/h2-10H2,1H3 |
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| SMILES | CSCCCCCCCCN |
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Properties
| Molecular Formula | C9H21NS |
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| Molecular Weight | 175.34 |
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| Exact Mass | 175.13947 |
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| Log P (ALogP) | 2.65 |
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| TPSA | 26.02 |
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| H-Bond Donors / Acceptors | 1 / 2 |
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| Rotatable Bonds | 8 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.57 |
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| NP-likeness | 0.01 |
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Classification
| NP Pathway | Amino acids and Peptides |
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| NP Superclass | |
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| NP Class | |
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| Chemical Superclass | Organosulfur compounds |
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| Chemical Class | Sulfenyl compounds |
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| Chemical Subclass | Sulfenyl compounds |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
