2-(oxan-4-ylsulfinyl)-1-phenylethanamine

C13H19NO2S — CID 64656265

IUPAC2-(oxan-4-ylsulfinyl)-1-phenylethanamine
SMILESNC(CS(=O)C1CCOCC1)c1ccccc1
InChIInChI=1S/C13H19NO2S/c14-13(11-4-2-1-3-5-11)10-17(15)12-6-8-16-9-7-12/h1-5,12-13H,6-10,14H2
InChIKeyWBWUPMYPFUEQKP-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.61
Rot. Bonds4

About 2-(oxan-4-ylsulfinyl)-1-phenylethanamine

2-(oxan-4-ylsulfinyl)-1-phenylethanamine (PubChem CID 64656265) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfinyl)-1-phenylethanamine.

Molecular Properties

Compound Name2-(oxan-4-ylsulfinyl)-1-phenylethanamine
PubChem CID64656265
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(oxan-4-ylsulfinyl)-1-phenylethanamine
SMILESNC(CS(=O)C1CCOCC1)c1ccccc1
InChIInChI=1S/C13H19NO2S/c14-13(11-4-2-1-3-5-11)10-17(15)12-6-8-16-9-7-12/h1-5,12-13H,6-10,14H2
InChIKeyWBWUPMYPFUEQKP-UHFFFAOYSA-N
XLogP1.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylsulfinyl)-1-phenylethanamine?
The IUPAC name of 2-(oxan-4-ylsulfinyl)-1-phenylethanamine (CID 64656265) is 2-(oxan-4-ylsulfinyl)-1-phenylethanamine.
What is the SMILES notation for 2-(oxan-4-ylsulfinyl)-1-phenylethanamine?
The canonical SMILES for 2-(oxan-4-ylsulfinyl)-1-phenylethanamine is NC(CS(=O)C1CCOCC1)c1ccccc1.
What is the InChIKey of 2-(oxan-4-ylsulfinyl)-1-phenylethanamine?
The InChIKey is WBWUPMYPFUEQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c14-13(11-4-2-1-3-5-11)10-17(15)12-6-8-16-9-7-12/h1-5,12-13H,6-10,14H2.
What are the key properties of 2-(oxan-4-ylsulfinyl)-1-phenylethanamine?
2-(oxan-4-ylsulfinyl)-1-phenylethanamine has a molecular weight of 253.37 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfinyl)-1-phenylethanamine is sourced from PubChem (CID 64656265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).