2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid

C18H19F2NO3S — CID 141426991

IUPAC2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid
SMILESCCC(Oc1c(F)cc(-c2cccc(SC(C)C)n2)cc1F)C(=O)O
InChIInChI=1S/C18H19F2NO3S/c1-4-15(18(22)23)24-17-12(19)8-11(9-13(17)20)14-6-5-7-16(21-14)25-10(2)3/h5-10,15H,4H2,1-3H3,(H,22,23)
InChIKeyLSSZJROVOJXSIK-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.77
Rot. Bonds7

About 2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid

2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid (PubChem CID 141426991) has the molecular formula C18H19F2NO3S and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid
PubChem CID141426991
Molecular FormulaC18H19F2NO3S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid
SMILESCCC(Oc1c(F)cc(-c2cccc(SC(C)C)n2)cc1F)C(=O)O
InChIInChI=1S/C18H19F2NO3S/c1-4-15(18(22)23)24-17-12(19)8-11(9-13(17)20)14-6-5-7-16(21-14)25-10(2)3/h5-10,15H,4H2,1-3H3,(H,22,23)
InChIKeyLSSZJROVOJXSIK-UHFFFAOYSA-N
XLogP4.77
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid
CID 79888128
4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid
CID 87056125
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate
CID 121446996
2-[4-(2-cyclobutyloxy-3-fluorophenyl)-2-fluorophenoxy]butanoic acid
CID 175399751
2-(3-methylphenoxy)butanoic acid
CID 4778922
2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid
CID 64661973
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719
(2S)-2-(3-aminophenoxy)butanoic acid
CID 40788014
2-[(6-ethoxy-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
CID 105355085
2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
CID 69496995
2-(2-formyl-6-methylphenoxy)butanoic acid
CID 112611069

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid?
The IUPAC name of 2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid (CID 141426991) is 2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid.
What is the SMILES notation for 2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid?
The canonical SMILES for 2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid is CCC(Oc1c(F)cc(-c2cccc(SC(C)C)n2)cc1F)C(=O)O.
What is the InChIKey of 2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid?
The InChIKey is LSSZJROVOJXSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO3S/c1-4-15(18(22)23)24-17-12(19)8-11(9-13(17)20)14-6-5-7-16(21-14)25-10(2)3/h5-10,15H,4H2,1-3H3,(H,22,23).
What are the key properties of 2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid?
2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid has a molecular weight of 367.42 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid is sourced from PubChem (CID 141426991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).