(6-oxo-9-thiabicyclo[3.3.1]nonan-2-yl) acetate

C10H14O3S — CID 538615

IUPAC(6-oxo-9-thiabicyclo[3.3.1]nonan-2-yl) acetate
SMILESCC(=O)OC1CCC2SC1CCC2=O
InChIInChI=1S/C10H14O3S/c1-6(11)13-8-3-5-9-7(12)2-4-10(8)14-9/h8-10H,2-5H2,1H3
InChIKeyHLPCXQVURXONOL-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.55
Rot. Bonds1

About (6-oxo-9-thiabicyclo[3.3.1]nonan-2-yl) acetate

(6-oxo-9-thiabicyclo[3.3.1]nonan-2-yl) acetate (PubChem CID 538615) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is (6-oxo-9-thiabicyclo[3.3.1]nonan-2-yl) acetate.

Molecular Properties

Compound Name(6-oxo-9-thiabicyclo[3.3.1]nonan-2-yl) acetate
PubChem CID538615
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name(6-oxo-9-thiabicyclo[3.3.1]nonan-2-yl) acetate
SMILESCC(=O)OC1CCC2SC1CCC2=O
InChIInChI=1S/C10H14O3S/c1-6(11)13-8-3-5-9-7(12)2-4-10(8)14-9/h8-10H,2-5H2,1H3
InChIKeyHLPCXQVURXONOL-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-oxo-9-thiabicyclo[3.3.1]nonan-2-yl) acetate?
The IUPAC name of (6-oxo-9-thiabicyclo[3.3.1]nonan-2-yl) acetate (CID 538615) is (6-oxo-9-thiabicyclo[3.3.1]nonan-2-yl) acetate.
What is the SMILES notation for (6-oxo-9-thiabicyclo[3.3.1]nonan-2-yl) acetate?
The canonical SMILES for (6-oxo-9-thiabicyclo[3.3.1]nonan-2-yl) acetate is CC(=O)OC1CCC2SC1CCC2=O.
What is the InChIKey of (6-oxo-9-thiabicyclo[3.3.1]nonan-2-yl) acetate?
The InChIKey is HLPCXQVURXONOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-6(11)13-8-3-5-9-7(12)2-4-10(8)14-9/h8-10H,2-5H2,1H3.
What are the key properties of (6-oxo-9-thiabicyclo[3.3.1]nonan-2-yl) acetate?
(6-oxo-9-thiabicyclo[3.3.1]nonan-2-yl) acetate has a molecular weight of 214.29 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-9-thiabicyclo[3.3.1]nonan-2-yl) acetate is sourced from PubChem (CID 538615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).