2-(bromomethyl)-1-(3-methylbutylsulfonyl)pyrrolidine

C10H20BrNO2S — CID 80667309

IUPAC2-(bromomethyl)-1-(3-methylbutylsulfonyl)pyrrolidine
SMILESCC(C)CCS(=O)(=O)N1CCCC1CBr
InChIInChI=1S/C10H20BrNO2S/c1-9(2)5-7-15(13,14)12-6-3-4-10(12)8-11/h9-10H,3-8H2,1-2H3
InChIKeyLHSMIZVICAORID-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.22
Rot. Bonds5

About 2-(bromomethyl)-1-(3-methylbutylsulfonyl)pyrrolidine

2-(bromomethyl)-1-(3-methylbutylsulfonyl)pyrrolidine (PubChem CID 80667309) has the molecular formula C10H20BrNO2S and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(3-methylbutylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(3-methylbutylsulfonyl)pyrrolidine
PubChem CID80667309
Molecular FormulaC10H20BrNO2S
Molecular Weight298.25 g/mol
Exact Mass297.04
IUPAC Name2-(bromomethyl)-1-(3-methylbutylsulfonyl)pyrrolidine
SMILESCC(C)CCS(=O)(=O)N1CCCC1CBr
InChIInChI=1S/C10H20BrNO2S/c1-9(2)5-7-15(13,14)12-6-3-4-10(12)8-11/h9-10H,3-8H2,1-2H3
InChIKeyLHSMIZVICAORID-UHFFFAOYSA-N
XLogP2.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.22
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-(3-methylbutylsulfonyl)pyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(3-methylbutylsulfonyl)pyrrolidine (CID 80667309) is 2-(bromomethyl)-1-(3-methylbutylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(3-methylbutylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(3-methylbutylsulfonyl)pyrrolidine is CC(C)CCS(=O)(=O)N1CCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(3-methylbutylsulfonyl)pyrrolidine?
The InChIKey is LHSMIZVICAORID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO2S/c1-9(2)5-7-15(13,14)12-6-3-4-10(12)8-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1-(3-methylbutylsulfonyl)pyrrolidine?
2-(bromomethyl)-1-(3-methylbutylsulfonyl)pyrrolidine has a molecular weight of 298.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(3-methylbutylsulfonyl)pyrrolidine is sourced from PubChem (CID 80667309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).