2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid

C15H15NO3S — CID 79261577

IUPAC2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid
SMILESCc1cccc(CS(=O)c2ccc(CC(=O)O)cc2)n1
InChIInChI=1S/C15H15NO3S/c1-11-3-2-4-13(16-11)10-20(19)14-7-5-12(6-8-14)9-15(17)18/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeyVTDASPOOARLTRU-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.32
Rot. Bonds5

About 2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid

2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid (PubChem CID 79261577) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid
PubChem CID79261577
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid
SMILESCc1cccc(CS(=O)c2ccc(CC(=O)O)cc2)n1
InChIInChI=1S/C15H15NO3S/c1-11-3-2-4-13(16-11)10-20(19)14-7-5-12(6-8-14)9-15(17)18/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeyVTDASPOOARLTRU-UHFFFAOYSA-N
XLogP2.32
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 131847838
CID 131847838
2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid
CID 64927206
(6-methyl-2-pyridinyl)methanesulfinic acid
CID 174710175
2-[(6-methyl-2-pyridinyl)methylsulfinyl]butanoic acid
CID 105355701
2-[4-[(2-chloro-6-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64928585
1-(4-fluorophenyl)-3-(6-methyl-2-pyridinyl)propan-2-one
CID 175317074
2-[4-[(2,4-dichlorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64929177
2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid
CID 104808183
2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 103040683
2-[4-[(3-bromo-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64929573
2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64927201
1-(6-methyl-2-pyridinyl)-3-thiophen-2-ylpropan-2-one
CID 135036167

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid (CID 79261577) is 2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid is Cc1cccc(CS(=O)c2ccc(CC(=O)O)cc2)n1.
What is the InChIKey of 2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid?
The InChIKey is VTDASPOOARLTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-11-3-2-4-13(16-11)10-20(19)14-7-5-12(6-8-14)9-15(17)18/h2-8H,9-10H2,1H3,(H,17,18).
What are the key properties of 2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid?
2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid has a molecular weight of 289.36 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid is sourced from PubChem (CID 79261577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).