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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Related Compounds

2-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 88987015
3-(8-azabicyclo[3.2.1]octan-2-yl)thiolane 1,1-dioxide
CID 115037462
2-(piperidin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 115033607
4-piperidin-4-ylthiane 1,1-dioxide
CID 82614676
(6S)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 134159257
(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 51000267
(1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one
CID 131010892
2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 115048531
[(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate
CID 101169881
1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one
CID 168685133
5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7131544
1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide
CID 105436279

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).