2-benzylsulfanyl-5-bromo-4-methylpyridine

C13H12BrNS — CID 99717832

IUPAC2-benzylsulfanyl-5-bromo-4-methylpyridine
SMILESCc1cc(SCc2ccccc2)ncc1Br
InChIInChI=1S/C13H12BrNS/c1-10-7-13(15-8-12(10)14)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyAPSRZFDTLJAENN-UHFFFAOYSA-N
MW294.22 g/mol
LogP4.44
Rot. Bonds3

About 2-benzylsulfanyl-5-bromo-4-methylpyridine

2-benzylsulfanyl-5-bromo-4-methylpyridine (PubChem CID 99717832) has the molecular formula C13H12BrNS and a molecular weight of 294.22 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-bromo-4-methylpyridine.

Molecular Properties

Compound Name2-benzylsulfanyl-5-bromo-4-methylpyridine
PubChem CID99717832
Molecular FormulaC13H12BrNS
Molecular Weight294.22 g/mol
Exact Mass292.99
IUPAC Name2-benzylsulfanyl-5-bromo-4-methylpyridine
SMILESCc1cc(SCc2ccccc2)ncc1Br
InChIInChI=1S/C13H12BrNS/c1-10-7-13(15-8-12(10)14)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyAPSRZFDTLJAENN-UHFFFAOYSA-N
XLogP4.44
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-bromo-4-methylpyridine?
The IUPAC name of 2-benzylsulfanyl-5-bromo-4-methylpyridine (CID 99717832) is 2-benzylsulfanyl-5-bromo-4-methylpyridine.
What is the SMILES notation for 2-benzylsulfanyl-5-bromo-4-methylpyridine?
The canonical SMILES for 2-benzylsulfanyl-5-bromo-4-methylpyridine is Cc1cc(SCc2ccccc2)ncc1Br.
What is the InChIKey of 2-benzylsulfanyl-5-bromo-4-methylpyridine?
The InChIKey is APSRZFDTLJAENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNS/c1-10-7-13(15-8-12(10)14)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of 2-benzylsulfanyl-5-bromo-4-methylpyridine?
2-benzylsulfanyl-5-bromo-4-methylpyridine has a molecular weight of 294.22 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-bromo-4-methylpyridine is sourced from PubChem (CID 99717832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).