1-(oxan-4-ylsulfanyl)-1-pyridin-3-ylpropan-2-amine

C13H20N2OS — CID 55142458

IUPAC1-(oxan-4-ylsulfanyl)-1-pyridin-3-ylpropan-2-amine
SMILESCC(N)C(SC1CCOCC1)c1cccnc1
InChIInChI=1S/C13H20N2OS/c1-10(14)13(11-3-2-6-15-9-11)17-12-4-7-16-8-5-12/h2-3,6,9-10,12-13H,4-5,7-8,14H2,1H3
InChIKeyWZURUZPTSXUQIG-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.38
Rot. Bonds4

About 1-(oxan-4-ylsulfanyl)-1-pyridin-3-ylpropan-2-amine

1-(oxan-4-ylsulfanyl)-1-pyridin-3-ylpropan-2-amine (PubChem CID 55142458) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(oxan-4-ylsulfanyl)-1-pyridin-3-ylpropan-2-amine.

Molecular Properties

Compound Name1-(oxan-4-ylsulfanyl)-1-pyridin-3-ylpropan-2-amine
PubChem CID55142458
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(oxan-4-ylsulfanyl)-1-pyridin-3-ylpropan-2-amine
SMILESCC(N)C(SC1CCOCC1)c1cccnc1
InChIInChI=1S/C13H20N2OS/c1-10(14)13(11-3-2-6-15-9-11)17-12-4-7-16-8-5-12/h2-3,6,9-10,12-13H,4-5,7-8,14H2,1H3
InChIKeyWZURUZPTSXUQIG-UHFFFAOYSA-N
XLogP2.38
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylsulfanyl)-1-pyridin-3-ylpropan-2-amine?
The IUPAC name of 1-(oxan-4-ylsulfanyl)-1-pyridin-3-ylpropan-2-amine (CID 55142458) is 1-(oxan-4-ylsulfanyl)-1-pyridin-3-ylpropan-2-amine.
What is the SMILES notation for 1-(oxan-4-ylsulfanyl)-1-pyridin-3-ylpropan-2-amine?
The canonical SMILES for 1-(oxan-4-ylsulfanyl)-1-pyridin-3-ylpropan-2-amine is CC(N)C(SC1CCOCC1)c1cccnc1.
What is the InChIKey of 1-(oxan-4-ylsulfanyl)-1-pyridin-3-ylpropan-2-amine?
The InChIKey is WZURUZPTSXUQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10(14)13(11-3-2-6-15-9-11)17-12-4-7-16-8-5-12/h2-3,6,9-10,12-13H,4-5,7-8,14H2,1H3.
What are the key properties of 1-(oxan-4-ylsulfanyl)-1-pyridin-3-ylpropan-2-amine?
1-(oxan-4-ylsulfanyl)-1-pyridin-3-ylpropan-2-amine has a molecular weight of 252.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylsulfanyl)-1-pyridin-3-ylpropan-2-amine is sourced from PubChem (CID 55142458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).