2-(bromomethyl)-1-(2-methylpropylsulfonyl)pyrrolidine

C9H18BrNO2S — CID 80667626

IUPAC2-(bromomethyl)-1-(2-methylpropylsulfonyl)pyrrolidine
SMILESCC(C)CS(=O)(=O)N1CCCC1CBr
InChIInChI=1S/C9H18BrNO2S/c1-8(2)7-14(12,13)11-5-3-4-9(11)6-10/h8-9H,3-7H2,1-2H3
InChIKeyTWJDJYQVMUIYHZ-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.83
Rot. Bonds4

About 2-(bromomethyl)-1-(2-methylpropylsulfonyl)pyrrolidine

2-(bromomethyl)-1-(2-methylpropylsulfonyl)pyrrolidine (PubChem CID 80667626) has the molecular formula C9H18BrNO2S and a molecular weight of 284.22 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(2-methylpropylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(2-methylpropylsulfonyl)pyrrolidine
PubChem CID80667626
Molecular FormulaC9H18BrNO2S
Molecular Weight284.22 g/mol
Exact Mass283.02
IUPAC Name2-(bromomethyl)-1-(2-methylpropylsulfonyl)pyrrolidine
SMILESCC(C)CS(=O)(=O)N1CCCC1CBr
InChIInChI=1S/C9H18BrNO2S/c1-8(2)7-14(12,13)11-5-3-4-9(11)6-10/h8-9H,3-7H2,1-2H3
InChIKeyTWJDJYQVMUIYHZ-UHFFFAOYSA-N
XLogP1.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.83
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 2-(bromomethyl)-1-(2-methylpropylsulfonyl)pyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(2-methylpropylsulfonyl)pyrrolidine (CID 80667626) is 2-(bromomethyl)-1-(2-methylpropylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(2-methylpropylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(2-methylpropylsulfonyl)pyrrolidine is CC(C)CS(=O)(=O)N1CCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(2-methylpropylsulfonyl)pyrrolidine?
The InChIKey is TWJDJYQVMUIYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2S/c1-8(2)7-14(12,13)11-5-3-4-9(11)6-10/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1-(2-methylpropylsulfonyl)pyrrolidine?
2-(bromomethyl)-1-(2-methylpropylsulfonyl)pyrrolidine has a molecular weight of 284.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(2-methylpropylsulfonyl)pyrrolidine is sourced from PubChem (CID 80667626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).