2-[2-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride

C13H13BrClNS — CID 13058727

IUPAC2-[2-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride
SMILESBrc1ccc(SCCc2ccccn2)cc1.Cl
InChIInChI=1S/C13H12BrNS.ClH/c14-11-4-6-13(7-5-11)16-10-8-12-3-1-2-9-15-12;/h1-7,9H,8,10H2;1H
InChIKeyZAIKZAFKYDUJMA-UHFFFAOYSA-N
MW330.68 g/mol
LogP4.60
Rot. Bonds4

About 2-[2-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride

2-[2-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride (PubChem CID 13058727) has the molecular formula C13H13BrClNS and a molecular weight of 330.68 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride
PubChem CID13058727
Molecular FormulaC13H13BrClNS
Molecular Weight330.68 g/mol
Exact Mass328.96
IUPAC Name2-[2-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride
SMILESBrc1ccc(SCCc2ccccn2)cc1.Cl
InChIInChI=1S/C13H12BrNS.ClH/c14-11-4-6-13(7-5-11)16-10-8-12-3-1-2-9-15-12;/h1-7,9H,8,10H2;1H
InChIKeyZAIKZAFKYDUJMA-UHFFFAOYSA-N
XLogP4.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.68
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride?
The IUPAC name of 2-[2-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride (CID 13058727) is 2-[2-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride is Brc1ccc(SCCc2ccccn2)cc1.Cl.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride?
The InChIKey is ZAIKZAFKYDUJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNS.ClH/c14-11-4-6-13(7-5-11)16-10-8-12-3-1-2-9-15-12;/h1-7,9H,8,10H2;1H.
What are the key properties of 2-[2-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride?
2-[2-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride has a molecular weight of 330.68 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride is sourced from PubChem (CID 13058727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).