5-bromo-2-butan-2-ylsulfanylpyridine

C9H12BrNS — CID 61373794

IUPAC5-bromo-2-butan-2-ylsulfanylpyridine
SMILESCCC(C)Sc1ccc(Br)cn1
InChIInChI=1S/C9H12BrNS/c1-3-7(2)12-9-5-4-8(10)6-11-9/h4-7H,3H2,1-2H3
InChIKeyMNFAUWRMUDOXHI-UHFFFAOYSA-N
MW246.17 g/mol
LogP3.73
Rot. Bonds3

About 5-bromo-2-butan-2-ylsulfanylpyridine

5-bromo-2-butan-2-ylsulfanylpyridine (PubChem CID 61373794) has the molecular formula C9H12BrNS and a molecular weight of 246.17 g/mol. Its IUPAC name is 5-bromo-2-butan-2-ylsulfanylpyridine.

Molecular Properties

Compound Name5-bromo-2-butan-2-ylsulfanylpyridine
PubChem CID61373794
Molecular FormulaC9H12BrNS
Molecular Weight246.17 g/mol
Exact Mass244.99
IUPAC Name5-bromo-2-butan-2-ylsulfanylpyridine
SMILESCCC(C)Sc1ccc(Br)cn1
InChIInChI=1S/C9H12BrNS/c1-3-7(2)12-9-5-4-8(10)6-11-9/h4-7H,3H2,1-2H3
InChIKeyMNFAUWRMUDOXHI-UHFFFAOYSA-N
XLogP3.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butan-2-ylsulfanylpyridine?
The IUPAC name of 5-bromo-2-butan-2-ylsulfanylpyridine (CID 61373794) is 5-bromo-2-butan-2-ylsulfanylpyridine.
What is the SMILES notation for 5-bromo-2-butan-2-ylsulfanylpyridine?
The canonical SMILES for 5-bromo-2-butan-2-ylsulfanylpyridine is CCC(C)Sc1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-butan-2-ylsulfanylpyridine?
The InChIKey is MNFAUWRMUDOXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNS/c1-3-7(2)12-9-5-4-8(10)6-11-9/h4-7H,3H2,1-2H3.
What are the key properties of 5-bromo-2-butan-2-ylsulfanylpyridine?
5-bromo-2-butan-2-ylsulfanylpyridine has a molecular weight of 246.17 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butan-2-ylsulfanylpyridine is sourced from PubChem (CID 61373794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).