2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid

C11H12F3NO2S — CID 102924432

IUPAC2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESCc1cc(C)nc(SCC(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2S/c1-6-3-7(2)15-9(4-6)18-5-8(10(16)17)11(12,13)14/h3-4,8H,5H2,1-2H3,(H,16,17)
InChIKeyHGTYKKRTGSRCQP-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.05
Rot. Bonds4

About 2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid

2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (PubChem CID 102924432) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
PubChem CID102924432
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESCc1cc(C)nc(SCC(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2S/c1-6-3-7(2)15-9(4-6)18-5-8(10(16)17)11(12,13)14/h3-4,8H,5H2,1-2H3,(H,16,17)
InChIKeyHGTYKKRTGSRCQP-UHFFFAOYSA-N
XLogP3.05
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid with MolForge

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Related Compounds

1-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N,3-dimethylbutan-2-amine
CID 102926419
3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid
CID 80997164
1-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine
CID 102926365
1-(3,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine
CID 102926515
5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid
CID 102924386
ethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate
CID 102925707
2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid
CID 107747359
methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate
CID 102925697
2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid
CID 102925740
1-(3-aminophenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanol
CID 102924753
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile
CID 102924899
3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid
CID 80997384

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (CID 102924432) is 2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is Cc1cc(C)nc(SCC(C(=O)O)C(F)(F)F)c1.
What is the InChIKey of 2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is HGTYKKRTGSRCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-6-3-7(2)15-9(4-6)18-5-8(10(16)17)11(12,13)14/h3-4,8H,5H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 279.28 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 102924432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).