1-(bromomethylsulfonyl)-2-propan-2-ylpyrrolidine

C8H16BrNO2S — CID 83085576

IUPAC1-(bromomethylsulfonyl)-2-propan-2-ylpyrrolidine
SMILESCC(C)C1CCCN1S(=O)(=O)CBr
InChIInChI=1S/C8H16BrNO2S/c1-7(2)8-4-3-5-10(8)13(11,12)6-9/h7-8H,3-6H2,1-2H3
InChIKeyBDLBSKJYKVIRLN-UHFFFAOYSA-N
MW270.19 g/mol
LogP1.79
Rot. Bonds3

About 1-(bromomethylsulfonyl)-2-propan-2-ylpyrrolidine

1-(bromomethylsulfonyl)-2-propan-2-ylpyrrolidine (PubChem CID 83085576) has the molecular formula C8H16BrNO2S and a molecular weight of 270.19 g/mol. Its IUPAC name is 1-(bromomethylsulfonyl)-2-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name1-(bromomethylsulfonyl)-2-propan-2-ylpyrrolidine
PubChem CID83085576
Molecular FormulaC8H16BrNO2S
Molecular Weight270.19 g/mol
Exact Mass269.01
IUPAC Name1-(bromomethylsulfonyl)-2-propan-2-ylpyrrolidine
SMILESCC(C)C1CCCN1S(=O)(=O)CBr
InChIInChI=1S/C8H16BrNO2S/c1-7(2)8-4-3-5-10(8)13(11,12)6-9/h7-8H,3-6H2,1-2H3
InChIKeyBDLBSKJYKVIRLN-UHFFFAOYSA-N
XLogP1.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(bromomethylsulfonyl)-2-propan-2-ylpyrrolidine?
The IUPAC name of 1-(bromomethylsulfonyl)-2-propan-2-ylpyrrolidine (CID 83085576) is 1-(bromomethylsulfonyl)-2-propan-2-ylpyrrolidine.
What is the SMILES notation for 1-(bromomethylsulfonyl)-2-propan-2-ylpyrrolidine?
The canonical SMILES for 1-(bromomethylsulfonyl)-2-propan-2-ylpyrrolidine is CC(C)C1CCCN1S(=O)(=O)CBr.
What is the InChIKey of 1-(bromomethylsulfonyl)-2-propan-2-ylpyrrolidine?
The InChIKey is BDLBSKJYKVIRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO2S/c1-7(2)8-4-3-5-10(8)13(11,12)6-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(bromomethylsulfonyl)-2-propan-2-ylpyrrolidine?
1-(bromomethylsulfonyl)-2-propan-2-ylpyrrolidine has a molecular weight of 270.19 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfonyl)-2-propan-2-ylpyrrolidine is sourced from PubChem (CID 83085576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).