4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid

C19H19F2NO2S2 — CID 87055558

IUPAC4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid
SMILESO=C(O)CCCSc1c(F)cc(-c2cccnc2SC2CCC2)cc1F
InChIInChI=1S/C19H19F2NO2S2/c20-15-10-12(11-16(21)18(15)25-9-3-7-17(23)24)14-6-2-8-22-19(14)26-13-4-1-5-13/h2,6,8,10-11,13H,1,3-5,7,9H2,(H,23,24)
InChIKeyROGWZXKOVQRUHY-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.63
Rot. Bonds8

About 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid

4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid (PubChem CID 87055558) has the molecular formula C19H19F2NO2S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid
PubChem CID87055558
Molecular FormulaC19H19F2NO2S2
Molecular Weight395.50 g/mol
Exact Mass395.08
IUPAC Name4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid
SMILESO=C(O)CCCSc1c(F)cc(-c2cccnc2SC2CCC2)cc1F
InChIInChI=1S/C19H19F2NO2S2/c20-15-10-12(11-16(21)18(15)25-9-3-7-17(23)24)14-6-2-8-22-19(14)26-13-4-1-5-13/h2,6,8,10-11,13H,1,3-5,7,9H2,(H,23,24)
InChIKeyROGWZXKOVQRUHY-UHFFFAOYSA-N
XLogP5.63
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.63
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-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid?
The IUPAC name of 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid (CID 87055558) is 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid is O=C(O)CCCSc1c(F)cc(-c2cccnc2SC2CCC2)cc1F.
What is the InChIKey of 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid?
The InChIKey is ROGWZXKOVQRUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO2S2/c20-15-10-12(11-16(21)18(15)25-9-3-7-17(23)24)14-6-2-8-22-19(14)26-13-4-1-5-13/h2,6,8,10-11,13H,1,3-5,7,9H2,(H,23,24).
What are the key properties of 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid?
4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid has a molecular weight of 395.50 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid is sourced from PubChem (CID 87055558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).