2-cyclopentyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone

C15H24O2S — CID 171937737

IUPAC2-cyclopentyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESO=C(CC1CCCC1)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C15H24O2S/c16-15(8-11-4-1-2-5-11)12-9-13-6-3-7-14(10-12)18(13)17/h11-14H,1-10H2
InChIKeyKFDKOKCEAUEBEK-UHFFFAOYSA-N
MW268.42 g/mol
LogP3.22
Rot. Bonds3

About 2-cyclopentyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone

2-cyclopentyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone (PubChem CID 171937737) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 2-cyclopentyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
PubChem CID171937737
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name2-cyclopentyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESO=C(CC1CCCC1)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C15H24O2S/c16-15(8-11-4-1-2-5-11)12-9-13-6-3-7-14(10-12)18(13)17/h11-14H,1-10H2
InChIKeyKFDKOKCEAUEBEK-UHFFFAOYSA-N
XLogP3.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The IUPAC name of 2-cyclopentyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone (CID 171937737) is 2-cyclopentyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone.
What is the SMILES notation for 2-cyclopentyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The canonical SMILES for 2-cyclopentyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone is O=C(CC1CCCC1)C1CC2CCCC(C1)S2=O.
What is the InChIKey of 2-cyclopentyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The InChIKey is KFDKOKCEAUEBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c16-15(8-11-4-1-2-5-11)12-9-13-6-3-7-14(10-12)18(13)17/h11-14H,1-10H2.
What are the key properties of 2-cyclopentyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
2-cyclopentyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone has a molecular weight of 268.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone is sourced from PubChem (CID 171937737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).