3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid

C11H16O5S — CID 115048616

IUPAC3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid
SMILESO=C(O)CCC1C2CC(=O)CC1CS(=O)(=O)C2
InChIInChI=1S/C11H16O5S/c12-9-3-7-5-17(15,16)6-8(4-9)10(7)1-2-11(13)14/h7-8,10H,1-6H2,(H,13,14)
InChIKeyTZCYDQTZUNMPAR-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.49
Rot. Bonds3

About 3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid

3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid (PubChem CID 115048616) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid
PubChem CID115048616
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid
SMILESO=C(O)CCC1C2CC(=O)CC1CS(=O)(=O)C2
InChIInChI=1S/C11H16O5S/c12-9-3-7-5-17(15,16)6-8(4-9)10(7)1-2-11(13)14/h7-8,10H,1-6H2,(H,13,14)
InChIKeyTZCYDQTZUNMPAR-UHFFFAOYSA-N
XLogP0.49
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid?
The IUPAC name of 3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid (CID 115048616) is 3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid.
What is the SMILES notation for 3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid?
The canonical SMILES for 3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid is O=C(O)CCC1C2CC(=O)CC1CS(=O)(=O)C2.
What is the InChIKey of 3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid?
The InChIKey is TZCYDQTZUNMPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S/c12-9-3-7-5-17(15,16)6-8(4-9)10(7)1-2-11(13)14/h7-8,10H,1-6H2,(H,13,14).
What are the key properties of 3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid?
3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid has a molecular weight of 260.31 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid is sourced from PubChem (CID 115048616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).