5-[4-(2-ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid

C19H21F2NO2S — CID 121447047

IUPAC5-[4-(2-ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid
SMILESCCSc1ncccc1-c1cc(F)c(C(C)CCCC(=O)O)c(F)c1
InChIInChI=1S/C19H21F2NO2S/c1-3-25-19-14(7-5-9-22-19)13-10-15(20)18(16(21)11-13)12(2)6-4-8-17(23)24/h5,7,9-12H,3-4,6,8H2,1-2H3,(H,23,24)
InChIKeyUPKRCDGKCOQSRC-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.50
Rot. Bonds8

About 5-[4-(2-ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid

5-[4-(2-ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid (PubChem CID 121447047) has the molecular formula C19H21F2NO2S and a molecular weight of 365.45 g/mol. Its IUPAC name is 5-[4-(2-ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid.

Molecular Properties

Compound Name5-[4-(2-ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid
PubChem CID121447047
Molecular FormulaC19H21F2NO2S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name5-[4-(2-ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid
SMILESCCSc1ncccc1-c1cc(F)c(C(C)CCCC(=O)O)c(F)c1
InChIInChI=1S/C19H21F2NO2S/c1-3-25-19-14(7-5-9-22-19)13-10-15(20)18(16(21)11-13)12(2)6-4-8-17(23)24/h5,7,9-12H,3-4,6,8H2,1-2H3,(H,23,24)
InChIKeyUPKRCDGKCOQSRC-UHFFFAOYSA-N
XLogP5.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid?
The IUPAC name of 5-[4-(2-ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid (CID 121447047) is 5-[4-(2-ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid.
What is the SMILES notation for 5-[4-(2-ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid?
The canonical SMILES for 5-[4-(2-ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid is CCSc1ncccc1-c1cc(F)c(C(C)CCCC(=O)O)c(F)c1.
What is the InChIKey of 5-[4-(2-ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid?
The InChIKey is UPKRCDGKCOQSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO2S/c1-3-25-19-14(7-5-9-22-19)13-10-15(20)18(16(21)11-13)12(2)6-4-8-17(23)24/h5,7,9-12H,3-4,6,8H2,1-2H3,(H,23,24).
What are the key properties of 5-[4-(2-ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid?
5-[4-(2-ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid has a molecular weight of 365.45 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid is sourced from PubChem (CID 121447047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).