3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine

C13H12BrNS — CID 115590101

IUPAC3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine
SMILESCc1ccccc1SCc1cncc(Br)c1
InChIInChI=1S/C13H12BrNS/c1-10-4-2-3-5-13(10)16-9-11-6-12(14)8-15-7-11/h2-8H,9H2,1H3
InChIKeyXJDCDWWTGQQSNG-UHFFFAOYSA-N
MW294.22 g/mol
LogP4.44
Rot. Bonds3

About 3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine

3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine (PubChem CID 115590101) has the molecular formula C13H12BrNS and a molecular weight of 294.22 g/mol. Its IUPAC name is 3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine
PubChem CID115590101
Molecular FormulaC13H12BrNS
Molecular Weight294.22 g/mol
Exact Mass292.99
IUPAC Name3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine
SMILESCc1ccccc1SCc1cncc(Br)c1
InChIInChI=1S/C13H12BrNS/c1-10-4-2-3-5-13(10)16-9-11-6-12(14)8-15-7-11/h2-8H,9H2,1H3
InChIKeyXJDCDWWTGQQSNG-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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Related Compounds

3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline
CID 104798043
1-(5-bromo-3-pyridinyl)-N-methyl-3-(2-methylphenyl)sulfanylpropan-2-amine
CID 104802758
2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline
CID 104797930
3-bromo-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyridine
CID 104922705
3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine
CID 113456098
3-bromo-5-(pyridin-2-ylsulfanylmethyl)pyridine
CID 115580538
3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine
CID 115609057
4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline
CID 104797912
2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole
CID 115580564
3-benzylsulfanyl-5-bromopyridine
CID 71076689
[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine
CID 113455924
1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4176752

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine?
The IUPAC name of 3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine (CID 115590101) is 3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine.
What is the SMILES notation for 3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine?
The canonical SMILES for 3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine is Cc1ccccc1SCc1cncc(Br)c1.
What is the InChIKey of 3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine?
The InChIKey is XJDCDWWTGQQSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNS/c1-10-4-2-3-5-13(10)16-9-11-6-12(14)8-15-7-11/h2-8H,9H2,1H3.
What are the key properties of 3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine?
3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine 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 3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine is sourced from PubChem (CID 115590101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).