2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol

C13H20N2O3S2 — CID 79604170

IUPAC2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol
SMILESCC(N)c1ccc(N2CCSCC2S(C)(=O)=O)cc1O
InChIInChI=1S/C13H20N2O3S2/c1-9(14)11-4-3-10(7-12(11)16)15-5-6-19-8-13(15)20(2,17)18/h3-4,7,9,13,16H,5-6,8,14H2,1-2H3
InChIKeyMTEFPLWPIHFESJ-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.34
Rot. Bonds3

About 2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol

2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol (PubChem CID 79604170) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol.

Molecular Properties

Compound Name2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol
PubChem CID79604170
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol
SMILESCC(N)c1ccc(N2CCSCC2S(C)(=O)=O)cc1O
InChIInChI=1S/C13H20N2O3S2/c1-9(14)11-4-3-10(7-12(11)16)15-5-6-19-8-13(15)20(2,17)18/h3-4,7,9,13,16H,5-6,8,14H2,1-2H3
InChIKeyMTEFPLWPIHFESJ-UHFFFAOYSA-N
XLogP1.34
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol?
The IUPAC name of 2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol (CID 79604170) is 2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol.
What is the SMILES notation for 2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol?
The canonical SMILES for 2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol is CC(N)c1ccc(N2CCSCC2S(C)(=O)=O)cc1O.
What is the InChIKey of 2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol?
The InChIKey is MTEFPLWPIHFESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-9(14)11-4-3-10(7-12(11)16)15-5-6-19-8-13(15)20(2,17)18/h3-4,7,9,13,16H,5-6,8,14H2,1-2H3.
What are the key properties of 2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol?
2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol has a molecular weight of 316.45 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)phenol is sourced from PubChem (CID 79604170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).