5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole

C9H13BrN2S — CID 112644427

IUPAC5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESBrCC1CCN(Cc2cncs2)C1
InChIInChI=1S/C9H13BrN2S/c10-3-8-1-2-12(5-8)6-9-4-11-7-13-9/h4,7-8H,1-3,5-6H2
InChIKeyQUEDMVBSWJDJKA-UHFFFAOYSA-N
MW261.19 g/mol
LogP2.36
Rot. Bonds3

About 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole

5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole (PubChem CID 112644427) has the molecular formula C9H13BrN2S and a molecular weight of 261.19 g/mol. Its IUPAC name is 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
PubChem CID112644427
Molecular FormulaC9H13BrN2S
Molecular Weight261.19 g/mol
Exact Mass260.00
IUPAC Name5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESBrCC1CCN(Cc2cncs2)C1
InChIInChI=1S/C9H13BrN2S/c10-3-8-1-2-12(5-8)6-9-4-11-7-13-9/h4,7-8H,1-3,5-6H2
InChIKeyQUEDMVBSWJDJKA-UHFFFAOYSA-N
XLogP2.36
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole (CID 112644427) is 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole is BrCC1CCN(Cc2cncs2)C1.
What is the InChIKey of 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is QUEDMVBSWJDJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S/c10-3-8-1-2-12(5-8)6-9-4-11-7-13-9/h4,7-8H,1-3,5-6H2.
What are the key properties of 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 261.19 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 112644427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).