2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine

C13H28N2O3S2 — CID 103226872

IUPAC2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine
SMILESCCCNCC(COC)N1CCSCC1S(=O)(=O)CC
InChIInChI=1S/C13H28N2O3S2/c1-4-6-14-9-12(10-18-3)15-7-8-19-11-13(15)20(16,17)5-2/h12-14H,4-11H2,1-3H3
InChIKeyZQZRNWFUQDOLKR-UHFFFAOYSA-N
MW324.51 g/mol
LogP0.81
Rot. Bonds9

About 2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine

2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine (PubChem CID 103226872) has the molecular formula C13H28N2O3S2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine
PubChem CID103226872
Molecular FormulaC13H28N2O3S2
Molecular Weight324.51 g/mol
Exact Mass324.15
IUPAC Name2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine
SMILESCCCNCC(COC)N1CCSCC1S(=O)(=O)CC
InChIInChI=1S/C13H28N2O3S2/c1-4-6-14-9-12(10-18-3)15-7-8-19-11-13(15)20(16,17)5-2/h12-14H,4-11H2,1-3H3
InChIKeyZQZRNWFUQDOLKR-UHFFFAOYSA-N
XLogP0.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine?
The IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine (CID 103226872) is 2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine.
What is the SMILES notation for 2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine?
The canonical SMILES for 2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine is CCCNCC(COC)N1CCSCC1S(=O)(=O)CC.
What is the InChIKey of 2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine?
The InChIKey is ZQZRNWFUQDOLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O3S2/c1-4-6-14-9-12(10-18-3)15-7-8-19-11-13(15)20(16,17)5-2/h12-14H,4-11H2,1-3H3.
What are the key properties of 2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine?
2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine has a molecular weight of 324.51 g/mol, XLogP of 0.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine is sourced from PubChem (CID 103226872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).