4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid

C19H20FNO3S — CID 121447319

IUPAC4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(-c2cccc(SC3CCC3)n2)cc1F
InChIInChI=1S/C19H20FNO3S/c20-15-12-13(9-10-17(15)24-11-3-8-19(22)23)16-6-2-7-18(21-16)25-14-4-1-5-14/h2,6-7,9-10,12,14H,1,3-5,8,11H2,(H,22,23)
InChIKeyAFGRMVQOOFCXQZ-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.78
Rot. Bonds8

About 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid

4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid (PubChem CID 121447319) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid
PubChem CID121447319
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(-c2cccc(SC3CCC3)n2)cc1F
InChIInChI=1S/C19H20FNO3S/c20-15-12-13(9-10-17(15)24-11-3-8-19(22)23)16-6-2-7-18(21-16)25-14-4-1-5-14/h2,6-7,9-10,12,14H,1,3-5,8,11H2,(H,22,23)
InChIKeyAFGRMVQOOFCXQZ-UHFFFAOYSA-N
XLogP4.78
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid (CID 121447319) is 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid is O=C(O)CCCOc1ccc(-c2cccc(SC3CCC3)n2)cc1F.
What is the InChIKey of 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid?
The InChIKey is AFGRMVQOOFCXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c20-15-12-13(9-10-17(15)24-11-3-8-19(22)23)16-6-2-7-18(21-16)25-14-4-1-5-14/h2,6-7,9-10,12,14H,1,3-5,8,11H2,(H,22,23).
What are the key properties of 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid?
4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid has a molecular weight of 361.44 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid is sourced from PubChem (CID 121447319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).