5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine

C12H10BrNO2S2 — CID 63237967

IUPAC5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine
SMILESCS(=O)(=O)c1ccc(Sc2ccc(Br)cn2)cc1
InChIInChI=1S/C12H10BrNO2S2/c1-18(15,16)11-5-3-10(4-6-11)17-12-7-2-9(13)8-14-12/h2-8H,1H3
InChIKeyITCWFSPYTUKXIG-UHFFFAOYSA-N
MW344.26 g/mol
LogP3.40
Rot. Bonds3

About 5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine

5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine (PubChem CID 63237967) has the molecular formula C12H10BrNO2S2 and a molecular weight of 344.26 g/mol. Its IUPAC name is 5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine.

Molecular Properties

Compound Name5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine
PubChem CID63237967
Molecular FormulaC12H10BrNO2S2
Molecular Weight344.26 g/mol
Exact Mass342.93
IUPAC Name5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine
SMILESCS(=O)(=O)c1ccc(Sc2ccc(Br)cn2)cc1
InChIInChI=1S/C12H10BrNO2S2/c1-18(15,16)11-5-3-10(4-6-11)17-12-7-2-9(13)8-14-12/h2-8H,1H3
InChIKeyITCWFSPYTUKXIG-UHFFFAOYSA-N
XLogP3.40
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine?
The IUPAC name of 5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine (CID 63237967) is 5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine.
What is the SMILES notation for 5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine?
The canonical SMILES for 5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine is CS(=O)(=O)c1ccc(Sc2ccc(Br)cn2)cc1.
What is the InChIKey of 5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine?
The InChIKey is ITCWFSPYTUKXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S2/c1-18(15,16)11-5-3-10(4-6-11)17-12-7-2-9(13)8-14-12/h2-8H,1H3.
What are the key properties of 5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine?
5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine has a molecular weight of 344.26 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine is sourced from PubChem (CID 63237967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).