1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one

C13H18OS — CID 171938391

IUPAC1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)C1CC2CCCC(C1)S2
InChIInChI=1S/C13H18OS/c1-2-3-7-13(14)10-8-11-5-4-6-12(9-10)15-11/h1,10-12H,3-9H2
InChIKeyJLZABLFJJJHZPL-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.03
Rot. Bonds3

About 1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one

1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one (PubChem CID 171938391) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one
PubChem CID171938391
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)C1CC2CCCC(C1)S2
InChIInChI=1S/C13H18OS/c1-2-3-7-13(14)10-8-11-5-4-6-12(9-10)15-11/h1,10-12H,3-9H2
InChIKeyJLZABLFJJJHZPL-UHFFFAOYSA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one?
The IUPAC name of 1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one (CID 171938391) is 1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one.
What is the SMILES notation for 1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one?
The canonical SMILES for 1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one is C#CCCC(=O)C1CC2CCCC(C1)S2.
What is the InChIKey of 1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one?
The InChIKey is JLZABLFJJJHZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-2-3-7-13(14)10-8-11-5-4-6-12(9-10)15-11/h1,10-12H,3-9H2.
What are the key properties of 1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one?
1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one has a molecular weight of 222.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one is sourced from PubChem (CID 171938391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).