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

C15H13F2NO2S — CID 54767732

IUPAC2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C15H13F2NO2S/c1-15(2,14(19)20)21-13-5-6-18-8-10(13)9-3-4-11(16)12(17)7-9/h3-8H,1-2H3,(H,19,20)
InChIKeyFTMMRUTUTMWRSU-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.98
Rot. Bonds4

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

2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 54767732) has the molecular formula C15H13F2NO2S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID54767732
Molecular FormulaC15H13F2NO2S
Molecular Weight309.34 g/mol
Exact Mass309.06
IUPAC Name2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C15H13F2NO2S/c1-15(2,14(19)20)21-13-5-6-18-8-10(13)9-3-4-11(16)12(17)7-9/h3-8H,1-2H3,(H,19,20)
InChIKeyFTMMRUTUTMWRSU-UHFFFAOYSA-N
XLogP3.98
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride
CID 12904588
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
2-Methylsulfanyl-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid
CID 13417308
2-Isobutylsulfanyl-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid
CID 13417310
Methyl 2-{[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl}acetate
CID 1475695
5-[2-(4-Fluoro-phenylsulfanyl)-ethyl]-2-methyl-pyridine
CID 16682561
US10266493, Example 2BBB
CID 54765666
US10266493, Example 2III
CID 54765832
US10266493, Example 2JJJ
CID 54765833
US10266493, Example 2X
CID 54767731
US10266493, Example 2GG
CID 54767891

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 54767732) is 2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccncc1-c1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is FTMMRUTUTMWRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2S/c1-15(2,14(19)20)21-13-5-6-18-8-10(13)9-3-4-11(16)12(17)7-9/h3-8H,1-2H3,(H,19,20).
What are the key properties of 2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 309.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 54767732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).