4-[3-(pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol

C17H19NO2S — CID 14484892

IUPAC4-[3-(pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol
SMILESOc1ccc2c(c1CCCSCc1cccnc1)CCO2
InChIInChI=1S/C17H19NO2S/c19-16-5-6-17-15(7-9-20-17)14(16)4-2-10-21-12-13-3-1-8-18-11-13/h1,3,5-6,8,11,19H,2,4,7,9-10,12H2
InChIKeyAZYGOGUJBIJCHL-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.59
Rot. Bonds6

About 4-[3-(pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol

4-[3-(pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol (PubChem CID 14484892) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-[3-(pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol.

Molecular Properties

Compound Name4-[3-(pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol
PubChem CID14484892
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name4-[3-(pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol
SMILESOc1ccc2c(c1CCCSCc1cccnc1)CCO2
InChIInChI=1S/C17H19NO2S/c19-16-5-6-17-15(7-9-20-17)14(16)4-2-10-21-12-13-3-1-8-18-11-13/h1,3,5-6,8,11,19H,2,4,7,9-10,12H2
InChIKeyAZYGOGUJBIJCHL-UHFFFAOYSA-N
XLogP3.59
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.59
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-[3-(pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol?
The IUPAC name of 4-[3-(pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol (CID 14484892) is 4-[3-(pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol.
What is the SMILES notation for 4-[3-(pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol?
The canonical SMILES for 4-[3-(pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol is Oc1ccc2c(c1CCCSCc1cccnc1)CCO2.
What is the InChIKey of 4-[3-(pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol?
The InChIKey is AZYGOGUJBIJCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-16-5-6-17-15(7-9-20-17)14(16)4-2-10-21-12-13-3-1-8-18-11-13/h1,3,5-6,8,11,19H,2,4,7,9-10,12H2.
What are the key properties of 4-[3-(pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol?
4-[3-(pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol has a molecular weight of 301.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol is sourced from PubChem (CID 14484892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).