2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone

C15H19NOS — CID 171945203

IUPAC2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESO=C(Cc1ccncc1)C1CC2CCCC(C1)S2
InChIInChI=1S/C15H19NOS/c17-15(8-11-4-6-16-7-5-11)12-9-13-2-1-3-14(10-12)18-13/h4-7,12-14H,1-3,8-10H2
InChIKeyJJJCORXXHFYJLJ-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.26
Rot. Bonds3

About 2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone

2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone (PubChem CID 171945203) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone.

Molecular Properties

Compound Name2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
PubChem CID171945203
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC Name2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESO=C(Cc1ccncc1)C1CC2CCCC(C1)S2
InChIInChI=1S/C15H19NOS/c17-15(8-11-4-6-16-7-5-11)12-9-13-2-1-3-14(10-12)18-13/h4-7,12-14H,1-3,8-10H2
InChIKeyJJJCORXXHFYJLJ-UHFFFAOYSA-N
XLogP3.26
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The IUPAC name of 2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone (CID 171945203) is 2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone.
What is the SMILES notation for 2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The canonical SMILES for 2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone is O=C(Cc1ccncc1)C1CC2CCCC(C1)S2.
What is the InChIKey of 2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The InChIKey is JJJCORXXHFYJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c17-15(8-11-4-6-16-7-5-11)12-9-13-2-1-3-14(10-12)18-13/h4-7,12-14H,1-3,8-10H2.
What are the key properties of 2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone has a molecular weight of 261.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone is sourced from PubChem (CID 171945203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).