3-bromo-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanylpyridine

C13H11BrFNS — CID 100617547

IUPAC3-bromo-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanylpyridine
SMILESC[C@H](Sc1ncccc1Br)c1ccccc1F
InChIInChI=1S/C13H11BrFNS/c1-9(10-5-2-3-7-12(10)15)17-13-11(14)6-4-8-16-13/h2-9H,1H3/t9-/m0/s1
InChIKeyKDSWQROZACDBEX-VIFPVBQESA-N
MW312.21 g/mol
LogP4.84
Rot. Bonds3

About 3-bromo-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanylpyridine

3-bromo-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanylpyridine (PubChem CID 100617547) has the molecular formula C13H11BrFNS and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-bromo-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanylpyridine.

Molecular Properties

Compound Name3-bromo-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanylpyridine
PubChem CID100617547
Molecular FormulaC13H11BrFNS
Molecular Weight312.21 g/mol
Exact Mass310.98
IUPAC Name3-bromo-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanylpyridine
SMILESC[C@H](Sc1ncccc1Br)c1ccccc1F
InChIInChI=1S/C13H11BrFNS/c1-9(10-5-2-3-7-12(10)15)17-13-11(14)6-4-8-16-13/h2-9H,1H3/t9-/m0/s1
InChIKeyKDSWQROZACDBEX-VIFPVBQESA-N
XLogP4.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanylpyridine?
The IUPAC name of 3-bromo-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanylpyridine (CID 100617547) is 3-bromo-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanylpyridine.
What is the SMILES notation for 3-bromo-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanylpyridine?
The canonical SMILES for 3-bromo-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanylpyridine is C[C@H](Sc1ncccc1Br)c1ccccc1F.
What is the InChIKey of 3-bromo-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanylpyridine?
The InChIKey is KDSWQROZACDBEX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H11BrFNS/c1-9(10-5-2-3-7-12(10)15)17-13-11(14)6-4-8-16-13/h2-9H,1H3/t9-/m0/s1.
What are the key properties of 3-bromo-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanylpyridine?
3-bromo-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanylpyridine has a molecular weight of 312.21 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfanylpyridine is sourced from PubChem (CID 100617547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).