(1R,5S)-8-(bromomethylsulfonyl)-3-methylidene-8-azabicyclo[3.2.1]octane

C9H14BrNO2S — CID 10755166

IUPAC(1R,5S)-8-(bromomethylsulfonyl)-3-methylidene-8-azabicyclo[3.2.1]octane
SMILESC=C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CBr
InChIInChI=1S/C9H14BrNO2S/c1-7-4-8-2-3-9(5-7)11(8)14(12,13)6-10/h8-9H,1-6H2/t8-,9+
InChIKeyUJESDWWSBNDMKS-DTORHVGOSA-N
MW280.19 g/mol
LogP1.85
Rot. Bonds2

About (1R,5S)-8-(bromomethylsulfonyl)-3-methylidene-8-azabicyclo[3.2.1]octane

(1R,5S)-8-(bromomethylsulfonyl)-3-methylidene-8-azabicyclo[3.2.1]octane (PubChem CID 10755166) has the molecular formula C9H14BrNO2S and a molecular weight of 280.19 g/mol. Its IUPAC name is (1R,5S)-8-(bromomethylsulfonyl)-3-methylidene-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-(bromomethylsulfonyl)-3-methylidene-8-azabicyclo[3.2.1]octane
PubChem CID10755166
Molecular FormulaC9H14BrNO2S
Molecular Weight280.19 g/mol
Exact Mass278.99
IUPAC Name(1R,5S)-8-(bromomethylsulfonyl)-3-methylidene-8-azabicyclo[3.2.1]octane
SMILESC=C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CBr
InChIInChI=1S/C9H14BrNO2S/c1-7-4-8-2-3-9(5-7)11(8)14(12,13)6-10/h8-9H,1-6H2/t8-,9+
InChIKeyUJESDWWSBNDMKS-DTORHVGOSA-N
XLogP1.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(bromomethylsulfonyl)-3-methylidene-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-(bromomethylsulfonyl)-3-methylidene-8-azabicyclo[3.2.1]octane (CID 10755166) is (1R,5S)-8-(bromomethylsulfonyl)-3-methylidene-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-(bromomethylsulfonyl)-3-methylidene-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-(bromomethylsulfonyl)-3-methylidene-8-azabicyclo[3.2.1]octane is C=C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CBr.
What is the InChIKey of (1R,5S)-8-(bromomethylsulfonyl)-3-methylidene-8-azabicyclo[3.2.1]octane?
The InChIKey is UJESDWWSBNDMKS-DTORHVGOSA-N. The full InChI is InChI=1S/C9H14BrNO2S/c1-7-4-8-2-3-9(5-7)11(8)14(12,13)6-10/h8-9H,1-6H2/t8-,9+.
What are the key properties of (1R,5S)-8-(bromomethylsulfonyl)-3-methylidene-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-(bromomethylsulfonyl)-3-methylidene-8-azabicyclo[3.2.1]octane has a molecular weight of 280.19 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(bromomethylsulfonyl)-3-methylidene-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10755166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).