2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid

C17H19NO2S — CID 70650887

IUPAC2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCCc1ccc(-c2cccnc2SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C17H19NO2S/c1-4-12-7-9-13(10-8-12)14-6-5-11-18-15(14)21-17(2,3)16(19)20/h5-11H,4H2,1-3H3,(H,19,20)
InChIKeySXOGAOLSNIKJSH-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.27
Rot. Bonds5

About 2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 70650887) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID70650887
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCCc1ccc(-c2cccnc2SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C17H19NO2S/c1-4-12-7-9-13(10-8-12)14-6-5-11-18-15(14)21-17(2,3)16(19)20/h5-11H,4H2,1-3H3,(H,19,20)
InChIKeySXOGAOLSNIKJSH-UHFFFAOYSA-N
XLogP4.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 70650887) is 2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid is CCc1ccc(-c2cccnc2SC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is SXOGAOLSNIKJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-4-12-7-9-13(10-8-12)14-6-5-11-18-15(14)21-17(2,3)16(19)20/h5-11H,4H2,1-3H3,(H,19,20).
What are the key properties of 2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 301.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 70650887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).