4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide

C10H17NO2S — CID 115029313

IUPAC4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(C23CNC(C2)C3)CC1
InChIInChI=1S/C10H17NO2S/c12-14(13)3-1-8(2-4-14)10-5-9(6-10)11-7-10/h8-9,11H,1-7H2
InChIKeyNYGOQDJFEZUGQE-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.56
Rot. Bonds1

About 4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide

4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide (PubChem CID 115029313) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide
PubChem CID115029313
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(C23CNC(C2)C3)CC1
InChIInChI=1S/C10H17NO2S/c12-14(13)3-1-8(2-4-14)10-5-9(6-10)11-7-10/h8-9,11H,1-7H2
InChIKeyNYGOQDJFEZUGQE-UHFFFAOYSA-N
XLogP0.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide?
The IUPAC name of 4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide (CID 115029313) is 4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide?
The canonical SMILES for 4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide is O=S1(=O)CCC(C23CNC(C2)C3)CC1.
What is the InChIKey of 4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide?
The InChIKey is NYGOQDJFEZUGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c12-14(13)3-1-8(2-4-14)10-5-9(6-10)11-7-10/h8-9,11H,1-7H2.
What are the key properties of 4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide?
4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide has a molecular weight of 215.32 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide is sourced from PubChem (CID 115029313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).