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

C13H20N2O2S2 — CID 66382401

IUPAC1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
SMILESCC(N)c1ccccc1N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C13H20N2O2S2/c1-10(14)11-5-3-4-6-12(11)15-7-8-18-9-13(15)19(2,16)17/h3-6,10,13H,7-9,14H2,1-2H3
InChIKeyXUVMCWIUSIBKMS-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.63
Rot. Bonds3

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

1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine (PubChem CID 66382401) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
PubChem CID66382401
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
SMILESCC(N)c1ccccc1N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C13H20N2O2S2/c1-10(14)11-5-3-4-6-12(11)15-7-8-18-9-13(15)19(2,16)17/h3-6,10,13H,7-9,14H2,1-2H3
InChIKeyXUVMCWIUSIBKMS-UHFFFAOYSA-N
XLogP1.63
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine?
The IUPAC name of 1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine (CID 66382401) is 1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine?
The canonical SMILES for 1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine is CC(N)c1ccccc1N1CCSCC1S(C)(=O)=O.
What is the InChIKey of 1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine?
The InChIKey is XUVMCWIUSIBKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-10(14)11-5-3-4-6-12(11)15-7-8-18-9-13(15)19(2,16)17/h3-6,10,13H,7-9,14H2,1-2H3.
What are the key properties of 1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine?
1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine has a molecular weight of 300.45 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine is sourced from PubChem (CID 66382401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).