3,4-Dimethyl-2-phenylthiomorpholine #
CNP0523320.0 · C12H17NS · View on COCONUT ↗
Identifiers
| Name | 3,4-Dimethyl-2-phenylthiomorpholine # |
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| IUPAC Name | 3,4-dimethyl-2-phenyl-thiomorpholine |
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| COCONUT ID | CNP0523320.0 |
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| InChIKey | DSXDFPCKHIDOTD-UHFFFAOYSA-N |
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| InChI | InChI=1S/C12H17NS/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3 |
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| SMILES | CC1C(C2=CC=CC=C2)SCCN1C |
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Properties
| Molecular Formula | C12H17NS |
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| Molecular Weight | 207.34 |
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| Exact Mass | 207.10817 |
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| Log P (ALogP) | 2.79 |
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| TPSA | 3.24 |
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| H-Bond Donors / Acceptors | 0 / 2 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.70 |
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| NP-likeness | -0.03 |
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Classification
| NP Pathway | Alkaloids |
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| NP Superclass | Lysine alkaloids |
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| NP Class | Piperidine alkaloids |
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| Chemical Superclass | Organoheterocyclic compounds |
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| Chemical Class | Thiazinanes |
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| Chemical Subclass | Thiomorpholines |
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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.
