4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide

C12H20BrNO4S2 — CID 80667278

IUPAC4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2C3CCC2CC(Br)C3)CC1
InChIInChI=1S/C12H20BrNO4S2/c13-9-7-10-1-2-11(8-9)14(10)20(17,18)12-3-5-19(15,16)6-4-12/h9-12H,1-8H2
InChIKeyOQIOFQRCZHHRQL-UHFFFAOYSA-N
MW386.33 g/mol
LogP1.28
Rot. Bonds2

About 4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide

4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide (PubChem CID 80667278) has the molecular formula C12H20BrNO4S2 and a molecular weight of 386.33 g/mol. Its IUPAC name is 4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide
PubChem CID80667278
Molecular FormulaC12H20BrNO4S2
Molecular Weight386.33 g/mol
Exact Mass385.00
IUPAC Name4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2C3CCC2CC(Br)C3)CC1
InChIInChI=1S/C12H20BrNO4S2/c13-9-7-10-1-2-11(8-9)14(10)20(17,18)12-3-5-19(15,16)6-4-12/h9-12H,1-8H2
InChIKeyOQIOFQRCZHHRQL-UHFFFAOYSA-N
XLogP1.28
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide?
The IUPAC name of 4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide (CID 80667278) is 4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide is O=S1(=O)CCC(S(=O)(=O)N2C3CCC2CC(Br)C3)CC1.
What is the InChIKey of 4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide?
The InChIKey is OQIOFQRCZHHRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO4S2/c13-9-7-10-1-2-11(8-9)14(10)20(17,18)12-3-5-19(15,16)6-4-12/h9-12H,1-8H2.
What are the key properties of 4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide?
4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide has a molecular weight of 386.33 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide is sourced from PubChem (CID 80667278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).