2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one

C12H19NO3S — CID 115048078

IUPAC2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(N2)C1C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H19NO3S/c14-11-7-9-1-2-10(13-9)12(11)8-3-5-17(15,16)6-4-8/h8-10,12-13H,1-7H2
InChIKeyVOQOHTQXRCXKNN-UHFFFAOYSA-N
MW257.35 g/mol
LogP0.52
Rot. Bonds1

About 2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one

2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 115048078) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID115048078
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(N2)C1C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H19NO3S/c14-11-7-9-1-2-10(13-9)12(11)8-3-5-17(15,16)6-4-8/h8-10,12-13H,1-7H2
InChIKeyVOQOHTQXRCXKNN-UHFFFAOYSA-N
XLogP0.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one (CID 115048078) is 2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(N2)C1C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is VOQOHTQXRCXKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c14-11-7-9-1-2-10(13-9)12(11)8-3-5-17(15,16)6-4-8/h8-10,12-13H,1-7H2.
What are the key properties of 2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one?
2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 257.35 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 115048078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).