3-bromo-5-chloro-2-(2,5-dimethylphenyl)sulfanylpyridine

C13H11BrClNS — CID 114837931

IUPAC3-bromo-5-chloro-2-(2,5-dimethylphenyl)sulfanylpyridine
SMILESCc1ccc(C)c(Sc2ncc(Cl)cc2Br)c1
InChIInChI=1S/C13H11BrClNS/c1-8-3-4-9(2)12(5-8)17-13-11(14)6-10(15)7-16-13/h3-7H,1-2H3
InChIKeyNGDWWXBUVUMGDH-UHFFFAOYSA-N
MW328.66 g/mol
LogP5.27
Rot. Bonds2

About 3-bromo-5-chloro-2-(2,5-dimethylphenyl)sulfanylpyridine

3-bromo-5-chloro-2-(2,5-dimethylphenyl)sulfanylpyridine (PubChem CID 114837931) has the molecular formula C13H11BrClNS and a molecular weight of 328.66 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(2,5-dimethylphenyl)sulfanylpyridine.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(2,5-dimethylphenyl)sulfanylpyridine
PubChem CID114837931
Molecular FormulaC13H11BrClNS
Molecular Weight328.66 g/mol
Exact Mass326.95
IUPAC Name3-bromo-5-chloro-2-(2,5-dimethylphenyl)sulfanylpyridine
SMILESCc1ccc(C)c(Sc2ncc(Cl)cc2Br)c1
InChIInChI=1S/C13H11BrClNS/c1-8-3-4-9(2)12(5-8)17-13-11(14)6-10(15)7-16-13/h3-7H,1-2H3
InChIKeyNGDWWXBUVUMGDH-UHFFFAOYSA-N
XLogP5.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.66
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-(2,5-dimethylphenyl)sulfanylpyridine?
The IUPAC name of 3-bromo-5-chloro-2-(2,5-dimethylphenyl)sulfanylpyridine (CID 114837931) is 3-bromo-5-chloro-2-(2,5-dimethylphenyl)sulfanylpyridine.
What is the SMILES notation for 3-bromo-5-chloro-2-(2,5-dimethylphenyl)sulfanylpyridine?
The canonical SMILES for 3-bromo-5-chloro-2-(2,5-dimethylphenyl)sulfanylpyridine is Cc1ccc(C)c(Sc2ncc(Cl)cc2Br)c1.
What is the InChIKey of 3-bromo-5-chloro-2-(2,5-dimethylphenyl)sulfanylpyridine?
The InChIKey is NGDWWXBUVUMGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNS/c1-8-3-4-9(2)12(5-8)17-13-11(14)6-10(15)7-16-13/h3-7H,1-2H3.
What are the key properties of 3-bromo-5-chloro-2-(2,5-dimethylphenyl)sulfanylpyridine?
3-bromo-5-chloro-2-(2,5-dimethylphenyl)sulfanylpyridine has a molecular weight of 328.66 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-(2,5-dimethylphenyl)sulfanylpyridine is sourced from PubChem (CID 114837931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).