3-(2-bromoethyl)-1-(thiolan-3-yl)piperidine

C11H20BrNS — CID 164647187

IUPAC3-(2-bromoethyl)-1-(thiolan-3-yl)piperidine
SMILESBrCCC1CCCN(C2CCSC2)C1
InChIInChI=1S/C11H20BrNS/c12-5-3-10-2-1-6-13(8-10)11-4-7-14-9-11/h10-11H,1-9H2
InChIKeyLZMPONPLOFEFRF-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.99
Rot. Bonds3

About 3-(2-bromoethyl)-1-(thiolan-3-yl)piperidine

3-(2-bromoethyl)-1-(thiolan-3-yl)piperidine (PubChem CID 164647187) has the molecular formula C11H20BrNS and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-(thiolan-3-yl)piperidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-(thiolan-3-yl)piperidine
PubChem CID164647187
Molecular FormulaC11H20BrNS
Molecular Weight278.26 g/mol
Exact Mass277.05
IUPAC Name3-(2-bromoethyl)-1-(thiolan-3-yl)piperidine
SMILESBrCCC1CCCN(C2CCSC2)C1
InChIInChI=1S/C11H20BrNS/c12-5-3-10-2-1-6-13(8-10)11-4-7-14-9-11/h10-11H,1-9H2
InChIKeyLZMPONPLOFEFRF-UHFFFAOYSA-N
XLogP2.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.99
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 3-(2-bromoethyl)-1-(thiolan-3-yl)piperidine?
The IUPAC name of 3-(2-bromoethyl)-1-(thiolan-3-yl)piperidine (CID 164647187) is 3-(2-bromoethyl)-1-(thiolan-3-yl)piperidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-(thiolan-3-yl)piperidine?
The canonical SMILES for 3-(2-bromoethyl)-1-(thiolan-3-yl)piperidine is BrCCC1CCCN(C2CCSC2)C1.
What is the InChIKey of 3-(2-bromoethyl)-1-(thiolan-3-yl)piperidine?
The InChIKey is LZMPONPLOFEFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNS/c12-5-3-10-2-1-6-13(8-10)11-4-7-14-9-11/h10-11H,1-9H2.
What are the key properties of 3-(2-bromoethyl)-1-(thiolan-3-yl)piperidine?
3-(2-bromoethyl)-1-(thiolan-3-yl)piperidine has a molecular weight of 278.26 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-(thiolan-3-yl)piperidine is sourced from PubChem (CID 164647187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).