(3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine

C11H20BrNS — CID 124908555

IUPAC(3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine
SMILESBrC[C@@H]1CCCN(C2CCSCC2)C1
InChIInChI=1S/C11H20BrNS/c12-8-10-2-1-5-13(9-10)11-3-6-14-7-4-11/h10-11H,1-9H2/t10-/m0/s1
InChIKeyQKENLPGTLZTZIM-JTQLQIEISA-N
MW278.26 g/mol
LogP2.99
Rot. Bonds2

About (3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine

(3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine (PubChem CID 124908555) has the molecular formula C11H20BrNS and a molecular weight of 278.26 g/mol. Its IUPAC name is (3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine.

Molecular Properties

Compound Name(3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine
PubChem CID124908555
Molecular FormulaC11H20BrNS
Molecular Weight278.26 g/mol
Exact Mass277.05
IUPAC Name(3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine
SMILESBrC[C@@H]1CCCN(C2CCSCC2)C1
InChIInChI=1S/C11H20BrNS/c12-8-10-2-1-5-13(9-10)11-3-6-14-7-4-11/h10-11H,1-9H2/t10-/m0/s1
InChIKeyQKENLPGTLZTZIM-JTQLQIEISA-N
XLogP2.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 (3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine?
The IUPAC name of (3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine (CID 124908555) is (3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine.
What is the SMILES notation for (3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine?
The canonical SMILES for (3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine is BrC[C@@H]1CCCN(C2CCSCC2)C1.
What is the InChIKey of (3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine?
The InChIKey is QKENLPGTLZTZIM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20BrNS/c12-8-10-2-1-5-13(9-10)11-3-6-14-7-4-11/h10-11H,1-9H2/t10-/m0/s1.
What are the key properties of (3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine?
(3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine has a molecular weight of 278.26 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine is sourced from PubChem (CID 124908555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).