1-(oxan-4-ylsulfanyl)-1-pyridin-4-ylbutan-2-amine

C14H22N2OS — CID 62994995

IUPAC1-(oxan-4-ylsulfanyl)-1-pyridin-4-ylbutan-2-amine
SMILESCCC(N)C(SC1CCOCC1)c1ccncc1
InChIInChI=1S/C14H22N2OS/c1-2-13(15)14(11-3-7-16-8-4-11)18-12-5-9-17-10-6-12/h3-4,7-8,12-14H,2,5-6,9-10,15H2,1H3
InChIKeyBYQGKYFBLXSMIX-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.77
Rot. Bonds5

About 1-(oxan-4-ylsulfanyl)-1-pyridin-4-ylbutan-2-amine

1-(oxan-4-ylsulfanyl)-1-pyridin-4-ylbutan-2-amine (PubChem CID 62994995) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-(oxan-4-ylsulfanyl)-1-pyridin-4-ylbutan-2-amine.

Molecular Properties

Compound Name1-(oxan-4-ylsulfanyl)-1-pyridin-4-ylbutan-2-amine
PubChem CID62994995
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name1-(oxan-4-ylsulfanyl)-1-pyridin-4-ylbutan-2-amine
SMILESCCC(N)C(SC1CCOCC1)c1ccncc1
InChIInChI=1S/C14H22N2OS/c1-2-13(15)14(11-3-7-16-8-4-11)18-12-5-9-17-10-6-12/h3-4,7-8,12-14H,2,5-6,9-10,15H2,1H3
InChIKeyBYQGKYFBLXSMIX-UHFFFAOYSA-N
XLogP2.77
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.77
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-4-ylbutan-2-amine?
The IUPAC name of 1-(oxan-4-ylsulfanyl)-1-pyridin-4-ylbutan-2-amine (CID 62994995) is 1-(oxan-4-ylsulfanyl)-1-pyridin-4-ylbutan-2-amine.
What is the SMILES notation for 1-(oxan-4-ylsulfanyl)-1-pyridin-4-ylbutan-2-amine?
The canonical SMILES for 1-(oxan-4-ylsulfanyl)-1-pyridin-4-ylbutan-2-amine is CCC(N)C(SC1CCOCC1)c1ccncc1.
What is the InChIKey of 1-(oxan-4-ylsulfanyl)-1-pyridin-4-ylbutan-2-amine?
The InChIKey is BYQGKYFBLXSMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-2-13(15)14(11-3-7-16-8-4-11)18-12-5-9-17-10-6-12/h3-4,7-8,12-14H,2,5-6,9-10,15H2,1H3.
What are the key properties of 1-(oxan-4-ylsulfanyl)-1-pyridin-4-ylbutan-2-amine?
1-(oxan-4-ylsulfanyl)-1-pyridin-4-ylbutan-2-amine has a molecular weight of 266.41 g/mol, XLogP of 2.77, 5 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-4-ylbutan-2-amine is sourced from PubChem (CID 62994995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).