9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid

C9H12O3S — CID 67075190

IUPAC9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESO=C(O)C1CC2CSCC(C1)C2=O
InChIInChI=1S/C9H12O3S/c10-8-6-1-5(9(11)12)2-7(8)4-13-3-6/h5-7H,1-4H2,(H,11,12)
InChIKeyBIABQGBXOGNDRV-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.03
Rot. Bonds1

About 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid

9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 67075190) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

Compound Name9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid
PubChem CID67075190
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESO=C(O)C1CC2CSCC(C1)C2=O
InChIInChI=1S/C9H12O3S/c10-8-6-1-5(9(11)12)2-7(8)4-13-3-6/h5-7H,1-4H2,(H,11,12)
InChIKeyBIABQGBXOGNDRV-UHFFFAOYSA-N
XLogP1.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid?
The IUPAC name of 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid (CID 67075190) is 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid.
What is the SMILES notation for 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid?
The canonical SMILES for 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid is O=C(O)C1CC2CSCC(C1)C2=O.
What is the InChIKey of 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid?
The InChIKey is BIABQGBXOGNDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c10-8-6-1-5(9(11)12)2-7(8)4-13-3-6/h5-7H,1-4H2,(H,11,12).
What are the key properties of 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid?
9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 200.26 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 67075190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).