3-benzylsulfanyl-2-(bromomethyl)pyridine

C13H12BrNS — CID 67205418

IUPAC3-benzylsulfanyl-2-(bromomethyl)pyridine
SMILESBrCc1ncccc1SCc1ccccc1
InChIInChI=1S/C13H12BrNS/c14-9-12-13(7-4-8-15-12)16-10-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyQWVRUJRORRTZGF-UHFFFAOYSA-N
MW294.22 g/mol
LogP4.27
Rot. Bonds4

About 3-benzylsulfanyl-2-(bromomethyl)pyridine

3-benzylsulfanyl-2-(bromomethyl)pyridine (PubChem CID 67205418) has the molecular formula C13H12BrNS and a molecular weight of 294.22 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-(bromomethyl)pyridine.

Molecular Properties

Compound Name3-benzylsulfanyl-2-(bromomethyl)pyridine
PubChem CID67205418
Molecular FormulaC13H12BrNS
Molecular Weight294.22 g/mol
Exact Mass292.99
IUPAC Name3-benzylsulfanyl-2-(bromomethyl)pyridine
SMILESBrCc1ncccc1SCc1ccccc1
InChIInChI=1S/C13H12BrNS/c14-9-12-13(7-4-8-15-12)16-10-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyQWVRUJRORRTZGF-UHFFFAOYSA-N
XLogP4.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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4-[2-(4-Bromophenylsulfanyl)ethyl]pyridine
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2-(4-(Methylsulfonyl)phenyl)pyridine
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(E)-2-(2,4-difluorostyryl)-5-(phenylsulfinyl)pyridine
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2-{2-[(4-Fluorophenyl)sulfanyl]ethyl}pyridine
CID 761521
2-Phenyl-4-pyridin-3-yl-1,3-thiazole
CID 2725998
4-(2-(Phenylthio)ethyl)pyridine
CID 88779
4-(2-(Benzylthio)ethyl)pyridine
CID 210230
2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine
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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-(bromomethyl)pyridine?
The IUPAC name of 3-benzylsulfanyl-2-(bromomethyl)pyridine (CID 67205418) is 3-benzylsulfanyl-2-(bromomethyl)pyridine.
What is the SMILES notation for 3-benzylsulfanyl-2-(bromomethyl)pyridine?
The canonical SMILES for 3-benzylsulfanyl-2-(bromomethyl)pyridine is BrCc1ncccc1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-2-(bromomethyl)pyridine?
The InChIKey is QWVRUJRORRTZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNS/c14-9-12-13(7-4-8-15-12)16-10-11-5-2-1-3-6-11/h1-8H,9-10H2.
What are the key properties of 3-benzylsulfanyl-2-(bromomethyl)pyridine?
3-benzylsulfanyl-2-(bromomethyl)pyridine has a molecular weight of 294.22 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-(bromomethyl)pyridine is sourced from PubChem (CID 67205418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).