2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid

C16H14F3NO2S — CID 70650366

IUPAC2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C16H14F3NO2S/c1-15(2,14(21)22)23-13-7-8-20-9-12(13)10-3-5-11(6-4-10)16(17,18)19/h3-9H,1-2H3,(H,21,22)
InChIKeyPGNQTRZLXXRDSB-UHFFFAOYSA-N
MW341.35 g/mol
LogP4.72
Rot. Bonds4

About 2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid

2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid (PubChem CID 70650366) has the molecular formula C16H14F3NO2S and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid
PubChem CID70650366
Molecular FormulaC16H14F3NO2S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C16H14F3NO2S/c1-15(2,14(21)22)23-13-7-8-20-9-12(13)10-3-5-11(6-4-10)16(17,18)19/h3-9H,1-2H3,(H,21,22)
InChIKeyPGNQTRZLXXRDSB-UHFFFAOYSA-N
XLogP4.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Verinurad
CID 54767229
Darbinurad
CID 118902135
7-Phenyl-2-phenylsulfanyl-7-pyridin-3-yl-hept-6-enoic acid
CID 13417306
2-(3-(4-Cyanophenyl)pyridin-4-ylthio)-2-methylpropanoic acid
CID 54767228
US10266493, Example 2BBB
CID 54765666
US10266493, Example 2III
CID 54765832
US10266493, Example 2JJJ
CID 54765833
US10266493, Example 2X
CID 54767731
US10266493, Example 2W
CID 54767732
US10266493, Example 2GG
CID 54767891
US10266493, Example 2EE
CID 70651106
4-[3-(4-Cyanonaphthalen-1-yl)pyridin-4-yl]sulfanyl-2,2-difluorobutanoic acid
CID 118902134

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid (CID 70650366) is 2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid is CC(C)(Sc1ccncc1-c1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is PGNQTRZLXXRDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2S/c1-15(2,14(21)22)23-13-7-8-20-9-12(13)10-3-5-11(6-4-10)16(17,18)19/h3-9H,1-2H3,(H,21,22).
What are the key properties of 2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid?
2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 341.35 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 70650366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).