3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine

C15H16BrNS — CID 105368487

IUPAC3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine
SMILESCc1cc(C)cc(CSc2ncc(C)cc2Br)c1
InChIInChI=1S/C15H16BrNS/c1-10-4-11(2)6-13(5-10)9-18-15-14(16)7-12(3)8-17-15/h4-8H,9H2,1-3H3
InChIKeyLXMULEVLBGCPQC-UHFFFAOYSA-N
MW322.27 g/mol
LogP5.06
Rot. Bonds3

About 3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine

3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine (PubChem CID 105368487) has the molecular formula C15H16BrNS and a molecular weight of 322.27 g/mol. Its IUPAC name is 3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine.

Molecular Properties

Compound Name3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine
PubChem CID105368487
Molecular FormulaC15H16BrNS
Molecular Weight322.27 g/mol
Exact Mass321.02
IUPAC Name3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine
SMILESCc1cc(C)cc(CSc2ncc(C)cc2Br)c1
InChIInChI=1S/C15H16BrNS/c1-10-4-11(2)6-13(5-10)9-18-15-14(16)7-12(3)8-17-15/h4-8H,9H2,1-3H3
InChIKeyLXMULEVLBGCPQC-UHFFFAOYSA-N
XLogP5.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.27
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine?
The IUPAC name of 3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine (CID 105368487) is 3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine.
What is the SMILES notation for 3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine?
The canonical SMILES for 3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine is Cc1cc(C)cc(CSc2ncc(C)cc2Br)c1.
What is the InChIKey of 3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine?
The InChIKey is LXMULEVLBGCPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNS/c1-10-4-11(2)6-13(5-10)9-18-15-14(16)7-12(3)8-17-15/h4-8H,9H2,1-3H3.
What are the key properties of 3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine?
3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine has a molecular weight of 322.27 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine is sourced from PubChem (CID 105368487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).