(1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine

C13H19FN2O2S2 — CID 66383947

IUPAC(1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
SMILESC[C@H](N)c1c(F)cccc1N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C13H19FN2O2S2/c1-9(15)13-10(14)4-3-5-11(13)16-6-7-19-8-12(16)20(2,17)18/h3-5,9,12H,6-8,15H2,1-2H3/t9-,12?/m0/s1
InChIKeyZARWZVJHVBCLBW-QHGLUPRGSA-N
MW318.44 g/mol
LogP1.77
Rot. Bonds3

About (1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine

(1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine (PubChem CID 66383947) has the molecular formula C13H19FN2O2S2 and a molecular weight of 318.44 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
PubChem CID66383947
Molecular FormulaC13H19FN2O2S2
Molecular Weight318.44 g/mol
Exact Mass318.09
IUPAC Name(1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
SMILESC[C@H](N)c1c(F)cccc1N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C13H19FN2O2S2/c1-9(15)13-10(14)4-3-5-11(13)16-6-7-19-8-12(16)20(2,17)18/h3-5,9,12H,6-8,15H2,1-2H3/t9-,12?/m0/s1
InChIKeyZARWZVJHVBCLBW-QHGLUPRGSA-N
XLogP1.77
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine (CID 66383947) is (1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine is C[C@H](N)c1c(F)cccc1N1CCSCC1S(C)(=O)=O.
What is the InChIKey of (1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine?
The InChIKey is ZARWZVJHVBCLBW-QHGLUPRGSA-N. The full InChI is InChI=1S/C13H19FN2O2S2/c1-9(15)13-10(14)4-3-5-11(13)16-6-7-19-8-12(16)20(2,17)18/h3-5,9,12H,6-8,15H2,1-2H3/t9-,12?/m0/s1.
What are the key properties of (1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine?
(1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine has a molecular weight of 318.44 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine is sourced from PubChem (CID 66383947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).