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

C18H14BrNS — CID 13058708

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine
SMILESBrc1ccc(SCc2cc(-c3ccccc3)ccn2)cc1
InChIInChI=1S/C18H14BrNS/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
InChIKeySZBSCMJJGHNUCD-UHFFFAOYSA-N
MW356.29 g/mol
LogP5.80
Rot. Bonds4

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

2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine (PubChem CID 13058708) has the molecular formula C18H14BrNS and a molecular weight of 356.29 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine
PubChem CID13058708
Molecular FormulaC18H14BrNS
Molecular Weight356.29 g/mol
Exact Mass355.00
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine
SMILESBrc1ccc(SCc2cc(-c3ccccc3)ccn2)cc1
InChIInChI=1S/C18H14BrNS/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
InChIKeySZBSCMJJGHNUCD-UHFFFAOYSA-N
XLogP5.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.29
LogP ≤ 55.80
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?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine (CID 13058708) is 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine is Brc1ccc(SCc2cc(-c3ccccc3)ccn2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine?
The InChIKey is SZBSCMJJGHNUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNS/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.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine?
2-[(4-bromophenyl)sulfanylmethyl]-4-phenylpyridine has a molecular weight of 356.29 g/mol, XLogP of 5.80, 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 is sourced from PubChem (CID 13058708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).