2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid

C9H10BrNO3S — CID 104808171

IUPAC2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid
SMILESCC(C(=O)O)S(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C9H10BrNO3S/c1-6(9(12)13)15(14)5-8-3-2-7(10)4-11-8/h2-4,6H,5H2,1H3,(H,12,13)
InChIKeyYUSJHNOEOJSEOO-UHFFFAOYSA-N
MW292.15 g/mol
LogP1.57
Rot. Bonds4

About 2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid

2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid (PubChem CID 104808171) has the molecular formula C9H10BrNO3S and a molecular weight of 292.15 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid
PubChem CID104808171
Molecular FormulaC9H10BrNO3S
Molecular Weight292.15 g/mol
Exact Mass290.96
IUPAC Name2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid
SMILESCC(C(=O)O)S(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C9H10BrNO3S/c1-6(9(12)13)15(14)5-8-3-2-7(10)4-11-8/h2-4,6H,5H2,1H3,(H,12,13)
InChIKeyYUSJHNOEOJSEOO-UHFFFAOYSA-N
XLogP1.57
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-bromo-2-pyridinyl)methylsulfinyl]-2-methylpropan-1-amine
CID 104814115
2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 113455592
1-(5-bromo-2-pyridinyl)-4-methylhexan-2-one
CID 115801004
4-(5-bromo-2-pyridinyl)butan-2-one
CID 104799733
(5-bromo-2-pyridinyl)methyl acetate
CID 66893537
4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one
CID 116599054
2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid
CID 112643655
4-(5-bromo-2-pyridinyl)-3-methylbutan-1-ol
CID 174649547
6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid
CID 104800428
1-(5-bromo-2-pyridinyl)-5-methoxy-4-methylpentan-2-one
CID 105128793
1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one
CID 115800900
1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one
CID 104798819

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid (CID 104808171) is 2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid is CC(C(=O)O)S(=O)Cc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid?
The InChIKey is YUSJHNOEOJSEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3S/c1-6(9(12)13)15(14)5-8-3-2-7(10)4-11-8/h2-4,6H,5H2,1H3,(H,12,13).
What are the key properties of 2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid?
2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid has a molecular weight of 292.15 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 104808171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).