1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one

C11H14BrNOS — CID 104798958

IUPAC1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one
SMILESCC(C)SCC(=O)Cc1cncc(Br)c1
InChIInChI=1S/C11H14BrNOS/c1-8(2)15-7-11(14)4-9-3-10(12)6-13-5-9/h3,5-6,8H,4,7H2,1-2H3
InChIKeyZLLZNBJNNBBEDR-UHFFFAOYSA-N
MW288.21 g/mol
LogP3.10
Rot. Bonds5

About 1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one

1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one (PubChem CID 104798958) has the molecular formula C11H14BrNOS and a molecular weight of 288.21 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one
PubChem CID104798958
Molecular FormulaC11H14BrNOS
Molecular Weight288.21 g/mol
Exact Mass287.00
IUPAC Name1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one
SMILESCC(C)SCC(=O)Cc1cncc(Br)c1
InChIInChI=1S/C11H14BrNOS/c1-8(2)15-7-11(14)4-9-3-10(12)6-13-5-9/h3,5-6,8H,4,7H2,1-2H3
InChIKeyZLLZNBJNNBBEDR-UHFFFAOYSA-N
XLogP3.10
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one
CID 104798962
4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one
CID 116606465
1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one
CID 104735960
1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one
CID 105128936
1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one
CID 103455295
1-(5-bromo-3-pyridinyl)-3-pyridin-4-ylpropan-2-one
CID 104798805
4-amino-1-(5-bromo-3-pyridinyl)butan-2-one
CID 116550854
1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one
CID 104798951
3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one
CID 116556893
1-(1-aminocyclopropyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116576762
2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 104797411
2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid
CID 105352768

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one (CID 104798958) is 1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one is CC(C)SCC(=O)Cc1cncc(Br)c1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one?
The InChIKey is ZLLZNBJNNBBEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNOS/c1-8(2)15-7-11(14)4-9-3-10(12)6-13-5-9/h3,5-6,8H,4,7H2,1-2H3.
What are the key properties of 1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one?
1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one has a molecular weight of 288.21 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one is sourced from PubChem (CID 104798958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).