N-(2-pyridin-2-ylsulfanylethyl)oxan-4-amine

C12H18N2OS — CID 63098321

IUPACN-(2-pyridin-2-ylsulfanylethyl)oxan-4-amine
SMILESc1ccc(SCCNC2CCOCC2)nc1
InChIInChI=1S/C12H18N2OS/c1-2-6-14-12(3-1)16-10-7-13-11-4-8-15-9-5-11/h1-3,6,11,13H,4-5,7-10H2
InChIKeyJSJUBHYZWJCIQP-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.94
Rot. Bonds5

About N-(2-pyridin-2-ylsulfanylethyl)oxan-4-amine

N-(2-pyridin-2-ylsulfanylethyl)oxan-4-amine (PubChem CID 63098321) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is N-(2-pyridin-2-ylsulfanylethyl)oxan-4-amine.

Molecular Properties

Compound NameN-(2-pyridin-2-ylsulfanylethyl)oxan-4-amine
PubChem CID63098321
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameN-(2-pyridin-2-ylsulfanylethyl)oxan-4-amine
SMILESc1ccc(SCCNC2CCOCC2)nc1
InChIInChI=1S/C12H18N2OS/c1-2-6-14-12(3-1)16-10-7-13-11-4-8-15-9-5-11/h1-3,6,11,13H,4-5,7-10H2
InChIKeyJSJUBHYZWJCIQP-UHFFFAOYSA-N
XLogP1.94
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(2-pyridin-2-ylsulfanylethyl)oxan-4-amine?
The IUPAC name of N-(2-pyridin-2-ylsulfanylethyl)oxan-4-amine (CID 63098321) is N-(2-pyridin-2-ylsulfanylethyl)oxan-4-amine.
What is the SMILES notation for N-(2-pyridin-2-ylsulfanylethyl)oxan-4-amine?
The canonical SMILES for N-(2-pyridin-2-ylsulfanylethyl)oxan-4-amine is c1ccc(SCCNC2CCOCC2)nc1.
What is the InChIKey of N-(2-pyridin-2-ylsulfanylethyl)oxan-4-amine?
The InChIKey is JSJUBHYZWJCIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-6-14-12(3-1)16-10-7-13-11-4-8-15-9-5-11/h1-3,6,11,13H,4-5,7-10H2.
What are the key properties of N-(2-pyridin-2-ylsulfanylethyl)oxan-4-amine?
N-(2-pyridin-2-ylsulfanylethyl)oxan-4-amine has a molecular weight of 238.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-2-ylsulfanylethyl)oxan-4-amine is sourced from PubChem (CID 63098321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).