1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one

C12H16BrNOS — CID 104798962

IUPAC1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one
SMILESCC(C)(C)SCC(=O)Cc1cncc(Br)c1
InChIInChI=1S/C12H16BrNOS/c1-12(2,3)16-8-11(15)5-9-4-10(13)7-14-6-9/h4,6-7H,5,8H2,1-3H3
InChIKeyKTRIHOMAZARBTC-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.49
Rot. Bonds4

About 1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one

1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one (PubChem CID 104798962) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one
PubChem CID104798962
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one
SMILESCC(C)(C)SCC(=O)Cc1cncc(Br)c1
InChIInChI=1S/C12H16BrNOS/c1-12(2,3)16-8-11(15)5-9-4-10(13)7-14-6-9/h4,6-7H,5,8H2,1-3H3
InChIKeyKTRIHOMAZARBTC-UHFFFAOYSA-N
XLogP3.49
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one
CID 104798958
1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one
CID 105128936
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-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one
CID 105405276
4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one
CID 116606465
1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one
CID 104798951
tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate
CID 169488557
1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one
CID 103455295
2-(5-bromo-3-pyridinyl)-1-(3-methylimidazol-4-yl)ethanone
CID 104799352
1-(5-bromo-3-pyridinyl)-3-methoxypentan-2-one
CID 116707295
1-(5-bromo-3-pyridinyl)-3-(2,6-difluorophenyl)propan-2-one
CID 115801231

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one (CID 104798962) is 1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one is CC(C)(C)SCC(=O)Cc1cncc(Br)c1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one?
The InChIKey is KTRIHOMAZARBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-12(2,3)16-8-11(15)5-9-4-10(13)7-14-6-9/h4,6-7H,5,8H2,1-3H3.
What are the key properties of 1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one?
1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one has a molecular weight of 302.24 g/mol, XLogP of 3.49, 4 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-tert-butylsulfanylpropan-2-one is sourced from PubChem (CID 104798962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).