4-[2-(5-bromo-2-fluorophenyl)sulfanylethyl]pyridine

C13H11BrFNS — CID 786787

IUPAC4-[2-(5-bromo-2-fluorophenyl)sulfanylethyl]pyridine
SMILESFc1ccc(Br)cc1SCCc1ccncc1
InChIInChI=1S/C13H11BrFNS/c14-11-1-2-12(15)13(9-11)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9H,5,8H2
InChIKeyTWTDURDQBIOFDO-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.32
Rot. Bonds4

About 4-[2-(5-bromo-2-fluorophenyl)sulfanylethyl]pyridine

4-[2-(5-bromo-2-fluorophenyl)sulfanylethyl]pyridine (PubChem CID 786787) has the molecular formula C13H11BrFNS and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-[2-(5-bromo-2-fluorophenyl)sulfanylethyl]pyridine.

Molecular Properties

Compound Name4-[2-(5-bromo-2-fluorophenyl)sulfanylethyl]pyridine
PubChem CID786787
Molecular FormulaC13H11BrFNS
Molecular Weight312.21 g/mol
Exact Mass310.98
IUPAC Name4-[2-(5-bromo-2-fluorophenyl)sulfanylethyl]pyridine
SMILESFc1ccc(Br)cc1SCCc1ccncc1
InChIInChI=1S/C13H11BrFNS/c14-11-1-2-12(15)13(9-11)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9H,5,8H2
InChIKeyTWTDURDQBIOFDO-UHFFFAOYSA-N
XLogP4.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-2-fluorophenyl)sulfanylethyl]pyridine?
The IUPAC name of 4-[2-(5-bromo-2-fluorophenyl)sulfanylethyl]pyridine (CID 786787) is 4-[2-(5-bromo-2-fluorophenyl)sulfanylethyl]pyridine.
What is the SMILES notation for 4-[2-(5-bromo-2-fluorophenyl)sulfanylethyl]pyridine?
The canonical SMILES for 4-[2-(5-bromo-2-fluorophenyl)sulfanylethyl]pyridine is Fc1ccc(Br)cc1SCCc1ccncc1.
What is the InChIKey of 4-[2-(5-bromo-2-fluorophenyl)sulfanylethyl]pyridine?
The InChIKey is TWTDURDQBIOFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNS/c14-11-1-2-12(15)13(9-11)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9H,5,8H2.
What are the key properties of 4-[2-(5-bromo-2-fluorophenyl)sulfanylethyl]pyridine?
4-[2-(5-bromo-2-fluorophenyl)sulfanylethyl]pyridine has a molecular weight of 312.21 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-2-fluorophenyl)sulfanylethyl]pyridine is sourced from PubChem (CID 786787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).