1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one

C10H12BrNOS — CID 105128936

IUPAC1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one
SMILESCSCCC(=O)Cc1cncc(Br)c1
InChIInChI=1S/C10H12BrNOS/c1-14-3-2-10(13)5-8-4-9(11)7-12-6-8/h4,6-7H,2-3,5H2,1H3
InChIKeyZPXJKBQBGCFBBX-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.71
Rot. Bonds5

About 1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one

1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one (PubChem CID 105128936) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one
PubChem CID105128936
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one
SMILESCSCCC(=O)Cc1cncc(Br)c1
InChIInChI=1S/C10H12BrNOS/c1-14-3-2-10(13)5-8-4-9(11)7-12-6-8/h4,6-7H,2-3,5H2,1H3
InChIKeyZPXJKBQBGCFBBX-UHFFFAOYSA-N
XLogP2.71
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(5-bromo-3-pyridinyl)butan-2-one
CID 116550854
1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one
CID 104798951
1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one
CID 104798962
1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one
CID 104798958
1-(5-bromo-3-pyridinyl)-3-pyridin-4-ylpropan-2-one
CID 104798805
4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one
CID 116606465
1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one
CID 105092529
1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one
CID 103455295
1-(5-bromo-3-pyridinyl)-3-(2,6-difluorophenyl)propan-2-one
CID 115801231
1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one
CID 116589928
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate
CID 172594045
1-(5-bromo-3-pyridinyl)-3-(4-chlorophenoxy)propan-2-one
CID 105128853

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one (CID 105128936) is 1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one is CSCCC(=O)Cc1cncc(Br)c1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one?
The InChIKey is ZPXJKBQBGCFBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-14-3-2-10(13)5-8-4-9(11)7-12-6-8/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one?
1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one has a molecular weight of 274.18 g/mol, XLogP of 2.71, 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)-4-methylsulfanylbutan-2-one is sourced from PubChem (CID 105128936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).