4-[2-(2-bromophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine

C17H16BrNS — CID 11163779

IUPAC4-[2-(2-bromophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
SMILESBrc1ccccc1Sc1ccccc1C1=CCNCC1
InChIInChI=1S/C17H16BrNS/c18-15-6-2-4-8-17(15)20-16-7-3-1-5-14(16)13-9-11-19-12-10-13/h1-9,19H,10-12H2
InChIKeyAJHZEOZVMVEBKL-UHFFFAOYSA-N
MW346.29 g/mol
LogP4.98
Rot. Bonds3

About 4-[2-(2-bromophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine

4-[2-(2-bromophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 11163779) has the molecular formula C17H16BrNS and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-[2-(2-bromophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[2-(2-bromophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
PubChem CID11163779
Molecular FormulaC17H16BrNS
Molecular Weight346.29 g/mol
Exact Mass345.02
IUPAC Name4-[2-(2-bromophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
SMILESBrc1ccccc1Sc1ccccc1C1=CCNCC1
InChIInChI=1S/C17H16BrNS/c18-15-6-2-4-8-17(15)20-16-7-3-1-5-14(16)13-9-11-19-12-10-13/h1-9,19H,10-12H2
InChIKeyAJHZEOZVMVEBKL-UHFFFAOYSA-N
XLogP4.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[2-(2-bromophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine (CID 11163779) is 4-[2-(2-bromophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[2-(2-bromophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[2-(2-bromophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine is Brc1ccccc1Sc1ccccc1C1=CCNCC1.
What is the InChIKey of 4-[2-(2-bromophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is AJHZEOZVMVEBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNS/c18-15-6-2-4-8-17(15)20-16-7-3-1-5-14(16)13-9-11-19-12-10-13/h1-9,19H,10-12H2.
What are the key properties of 4-[2-(2-bromophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
4-[2-(2-bromophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 346.29 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 11163779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).