3-pyridin-2-ylsulfanylazepan-2-one

C11H14N2OS — CID 42934855

IUPAC3-pyridin-2-ylsulfanylazepan-2-one
SMILESO=C1NCCCCC1Sc1ccccn1
InChIInChI=1S/C11H14N2OS/c14-11-9(5-1-3-8-13-11)15-10-6-2-4-7-12-10/h2,4,6-7,9H,1,3,5,8H2,(H,13,14)
InChIKeyYMOZWZXFXBGPCS-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.84
Rot. Bonds2

About 3-pyridin-2-ylsulfanylazepan-2-one

3-pyridin-2-ylsulfanylazepan-2-one (PubChem CID 42934855) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-pyridin-2-ylsulfanylazepan-2-one.

Molecular Properties

Compound Name3-pyridin-2-ylsulfanylazepan-2-one
PubChem CID42934855
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name3-pyridin-2-ylsulfanylazepan-2-one
SMILESO=C1NCCCCC1Sc1ccccn1
InChIInChI=1S/C11H14N2OS/c14-11-9(5-1-3-8-13-11)15-10-6-2-4-7-12-10/h2,4,6-7,9H,1,3,5,8H2,(H,13,14)
InChIKeyYMOZWZXFXBGPCS-UHFFFAOYSA-N
XLogP1.84
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-ylsulfanylazepan-2-one?
The IUPAC name of 3-pyridin-2-ylsulfanylazepan-2-one (CID 42934855) is 3-pyridin-2-ylsulfanylazepan-2-one.
What is the SMILES notation for 3-pyridin-2-ylsulfanylazepan-2-one?
The canonical SMILES for 3-pyridin-2-ylsulfanylazepan-2-one is O=C1NCCCCC1Sc1ccccn1.
What is the InChIKey of 3-pyridin-2-ylsulfanylazepan-2-one?
The InChIKey is YMOZWZXFXBGPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c14-11-9(5-1-3-8-13-11)15-10-6-2-4-7-12-10/h2,4,6-7,9H,1,3,5,8H2,(H,13,14).
What are the key properties of 3-pyridin-2-ylsulfanylazepan-2-one?
3-pyridin-2-ylsulfanylazepan-2-one has a molecular weight of 222.31 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-ylsulfanylazepan-2-one is sourced from PubChem (CID 42934855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).