2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid

C14H12BrNO3S — CID 104808183

IUPAC2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)Cc2cncc(Br)c2)cc1
InChIInChI=1S/C14H12BrNO3S/c15-12-5-11(7-16-8-12)9-20(19)13-3-1-10(2-4-13)6-14(17)18/h1-5,7-8H,6,9H2,(H,17,18)
InChIKeyRCWMNYDTTSPGRM-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.78
Rot. Bonds5

About 2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid

2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid (PubChem CID 104808183) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid
PubChem CID104808183
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)Cc2cncc(Br)c2)cc1
InChIInChI=1S/C14H12BrNO3S/c15-12-5-11(7-16-8-12)9-20(19)13-3-1-10(2-4-13)6-14(17)18/h1-5,7-8H,6,9H2,(H,17,18)
InChIKeyRCWMNYDTTSPGRM-UHFFFAOYSA-N
XLogP2.78
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid
CID 113454056
2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid
CID 104797418
2-[4-[(3-bromo-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64929573
2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64927201
2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid
CID 104808205
2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid
CID 64927206
2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 103040683
2-[4-[(2,4-dichlorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64929177
1-(5-bromo-3-pyridinyl)-3-pyridin-4-ylpropan-2-one
CID 104798805
4-(5-bromo-3-pyridinyl)butanoic acid
CID 104813709
lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819
2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid
CID 79261577

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid (CID 104808183) is 2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid is O=C(O)Cc1ccc(S(=O)Cc2cncc(Br)c2)cc1.
What is the InChIKey of 2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid?
The InChIKey is RCWMNYDTTSPGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c15-12-5-11(7-16-8-12)9-20(19)13-3-1-10(2-4-13)6-14(17)18/h1-5,7-8H,6,9H2,(H,17,18).
What are the key properties of 2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid?
2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid has a molecular weight of 354.23 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid is sourced from PubChem (CID 104808183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).