2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine;hydrochloride

C18H15BrClNS — CID 13058709

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine;hydrochloride
SMILESBrc1ccc(SCc2cc(-c3ccccc3)ccn2)cc1.Cl
InChIInChI=1S/C18H14BrNS.ClH/c19-16-6-8-18(9-7-16)21-13-17-12-15(10-11-20-17)14-4-2-1-3-5-14;/h1-12H,13H2;1H
InChIKeyYCQIVHKXUNZRRQ-UHFFFAOYSA-N
MW392.75 g/mol
LogP6.23
Rot. Bonds4

About 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine;hydrochloride

2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine;hydrochloride (PubChem CID 13058709) has the molecular formula C18H15BrClNS and a molecular weight of 392.75 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine;hydrochloride
PubChem CID13058709
Molecular FormulaC18H15BrClNS
Molecular Weight392.75 g/mol
Exact Mass390.98
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine;hydrochloride
SMILESBrc1ccc(SCc2cc(-c3ccccc3)ccn2)cc1.Cl
InChIInChI=1S/C18H14BrNS.ClH/c19-16-6-8-18(9-7-16)21-13-17-12-15(10-11-20-17)14-4-2-1-3-5-14;/h1-12H,13H2;1H
InChIKeyYCQIVHKXUNZRRQ-UHFFFAOYSA-N
XLogP6.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.75
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine;hydrochloride (CID 13058709) is 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine;hydrochloride is Brc1ccc(SCc2cc(-c3ccccc3)ccn2)cc1.Cl.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine;hydrochloride?
The InChIKey is YCQIVHKXUNZRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNS.ClH/c19-16-6-8-18(9-7-16)21-13-17-12-15(10-11-20-17)14-4-2-1-3-5-14;/h1-12H,13H2;1H.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine;hydrochloride?
2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine;hydrochloride has a molecular weight of 392.75 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine;hydrochloride is sourced from PubChem (CID 13058709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).