methyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate

C12H15FN2O2S — CID 112586707

IUPACmethyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate
SMILESCOC(=O)C1CSC(C)C(c2ccc(F)cn2)N1
InChIInChI=1S/C12H15FN2O2S/c1-7-11(9-4-3-8(13)5-14-9)15-10(6-18-7)12(16)17-2/h3-5,7,10-11,15H,6H2,1-2H3
InChIKeyXKZCXDVQDOMUBT-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.53
Rot. Bonds2

About methyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate

methyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate (PubChem CID 112586707) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate
PubChem CID112586707
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Namemethyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate
SMILESCOC(=O)C1CSC(C)C(c2ccc(F)cn2)N1
InChIInChI=1S/C12H15FN2O2S/c1-7-11(9-4-3-8(13)5-14-9)15-10(6-18-7)12(16)17-2/h3-5,7,10-11,15H,6H2,1-2H3
InChIKeyXKZCXDVQDOMUBT-UHFFFAOYSA-N
XLogP1.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate?
The IUPAC name of methyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate (CID 112586707) is methyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate.
What is the SMILES notation for methyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate?
The canonical SMILES for methyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate is COC(=O)C1CSC(C)C(c2ccc(F)cn2)N1.
What is the InChIKey of methyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate?
The InChIKey is XKZCXDVQDOMUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-7-11(9-4-3-8(13)5-14-9)15-10(6-18-7)12(16)17-2/h3-5,7,10-11,15H,6H2,1-2H3.
What are the key properties of methyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate?
methyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate is sourced from PubChem (CID 112586707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).