2-[1-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride

C13H13BrClNS — CID 13058737

IUPAC2-[1-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride
SMILESCC(Sc1ccc(Br)cc1)c1ccccn1.Cl
InChIInChI=1S/C13H12BrNS.ClH/c1-10(13-4-2-3-9-15-13)16-12-7-5-11(14)6-8-12;/h2-10H,1H3;1H
InChIKeyRVLSPBNHXJFFBT-UHFFFAOYSA-N
MW330.68 g/mol
LogP5.12
Rot. Bonds3

About 2-[1-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride

2-[1-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride (PubChem CID 13058737) has the molecular formula C13H13BrClNS and a molecular weight of 330.68 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride
PubChem CID13058737
Molecular FormulaC13H13BrClNS
Molecular Weight330.68 g/mol
Exact Mass328.96
IUPAC Name2-[1-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride
SMILESCC(Sc1ccc(Br)cc1)c1ccccn1.Cl
InChIInChI=1S/C13H12BrNS.ClH/c1-10(13-4-2-3-9-15-13)16-12-7-5-11(14)6-8-12;/h2-10H,1H3;1H
InChIKeyRVLSPBNHXJFFBT-UHFFFAOYSA-N
XLogP5.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.68
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride?
The IUPAC name of 2-[1-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride (CID 13058737) is 2-[1-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride.
What is the SMILES notation for 2-[1-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride?
The canonical SMILES for 2-[1-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride is CC(Sc1ccc(Br)cc1)c1ccccn1.Cl.
What is the InChIKey of 2-[1-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride?
The InChIKey is RVLSPBNHXJFFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNS.ClH/c1-10(13-4-2-3-9-15-13)16-12-7-5-11(14)6-8-12;/h2-10H,1H3;1H.
What are the key properties of 2-[1-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride?
2-[1-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride has a molecular weight of 330.68 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)sulfanylethyl]pyridine;hydrochloride is sourced from PubChem (CID 13058737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).