2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

C16H11F3N2O2S — CID 1083228

IUPAC2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1
InChIInChI=1S/C16H11F3N2O2S/c1-9-2-4-10(5-3-9)13-6-12(16(17,18)19)11(7-20)15(21-13)24-8-14(22)23/h2-6H,8H2,1H3,(H,22,23)
InChIKeyIPXSVYLPDCRNEI-UHFFFAOYSA-N
MW352.34 g/mol
LogP4.12
Rot. Bonds4

About 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 1083228) has the molecular formula C16H11F3N2O2S and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
PubChem CID1083228
Molecular FormulaC16H11F3N2O2S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC Name2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1
InChIInChI=1S/C16H11F3N2O2S/c1-9-2-4-10(5-3-9)13-6-12(16(17,18)19)11(7-20)15(21-13)24-8-14(22)23/h2-6H,8H2,1H3,(H,22,23)
InChIKeyIPXSVYLPDCRNEI-UHFFFAOYSA-N
XLogP4.12
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (CID 1083228) is 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is IPXSVYLPDCRNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2S/c1-9-2-4-10(5-3-9)13-6-12(16(17,18)19)11(7-20)15(21-13)24-8-14(22)23/h2-6H,8H2,1H3,(H,22,23).
What are the key properties of 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 352.34 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 1083228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).