3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane

C7H12BrNO3S — CID 117071009

IUPAC3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane
SMILESO=S(=O)(CBr)N1CCCC2OC2C1
InChIInChI=1S/C7H12BrNO3S/c8-5-13(10,11)9-3-1-2-6-7(4-9)12-6/h6-7H,1-5H2
InChIKeyVDJMPLQONJOUDS-UHFFFAOYSA-N
MW270.15 g/mol
LogP0.53
Rot. Bonds2

About 3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane

3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane (PubChem CID 117071009) has the molecular formula C7H12BrNO3S and a molecular weight of 270.15 g/mol. Its IUPAC name is 3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane.

Molecular Properties

Compound Name3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane
PubChem CID117071009
Molecular FormulaC7H12BrNO3S
Molecular Weight270.15 g/mol
Exact Mass268.97
IUPAC Name3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane
SMILESO=S(=O)(CBr)N1CCCC2OC2C1
InChIInChI=1S/C7H12BrNO3S/c8-5-13(10,11)9-3-1-2-6-7(4-9)12-6/h6-7H,1-5H2
InChIKeyVDJMPLQONJOUDS-UHFFFAOYSA-N
XLogP0.53
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.15
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane?
The IUPAC name of 3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane (CID 117071009) is 3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane.
What is the SMILES notation for 3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane?
The canonical SMILES for 3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane is O=S(=O)(CBr)N1CCCC2OC2C1.
What is the InChIKey of 3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane?
The InChIKey is VDJMPLQONJOUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO3S/c8-5-13(10,11)9-3-1-2-6-7(4-9)12-6/h6-7H,1-5H2.
What are the key properties of 3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane?
3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane has a molecular weight of 270.15 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane is sourced from PubChem (CID 117071009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).