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

C12H21NO3S — CID 115048531

IUPAC2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)CCCC(C2C(O)CC3CCC2N3)C1
InChIInChI=1S/C12H21NO3S/c14-11-6-9-3-4-10(13-9)12(11)8-2-1-5-17(15,16)7-8/h8-14H,1-7H2
InChIKeyZRYRAFNEYNGMQH-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.31
Rot. Bonds1

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

2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 115048531) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID115048531
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)CCCC(C2C(O)CC3CCC2N3)C1
InChIInChI=1S/C12H21NO3S/c14-11-6-9-3-4-10(13-9)12(11)8-2-1-5-17(15,16)7-8/h8-14H,1-7H2
InChIKeyZRYRAFNEYNGMQH-UHFFFAOYSA-N
XLogP0.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 115048531) is 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol is O=S1(=O)CCCC(C2C(O)CC3CCC2N3)C1.
What is the InChIKey of 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is ZRYRAFNEYNGMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c14-11-6-9-3-4-10(13-9)12(11)8-2-1-5-17(15,16)7-8/h8-14H,1-7H2.
What are the key properties of 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol?
2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 259.37 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 115048531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).