3,3-dimethyl-6-propyl-2-(2-pyridin-2-ylsulfanylethyl)-2H-1-benzofuran-5-ol

C20H25NO2S — CID 15161015

IUPAC3,3-dimethyl-6-propyl-2-(2-pyridin-2-ylsulfanylethyl)-2H-1-benzofuran-5-ol
SMILESCCCc1cc2c(cc1O)C(C)(C)C(CCSc1ccccn1)O2
InChIInChI=1S/C20H25NO2S/c1-4-7-14-12-17-15(13-16(14)22)20(2,3)18(23-17)9-11-24-19-8-5-6-10-21-19/h5-6,8,10,12-13,18,22H,4,7,9,11H2,1-3H3
InChIKeyOEUSJQAZAIGXDJ-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.96
Rot. Bonds6

About 3,3-dimethyl-6-propyl-2-(2-pyridin-2-ylsulfanylethyl)-2H-1-benzofuran-5-ol

3,3-dimethyl-6-propyl-2-(2-pyridin-2-ylsulfanylethyl)-2H-1-benzofuran-5-ol (PubChem CID 15161015) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 3,3-dimethyl-6-propyl-2-(2-pyridin-2-ylsulfanylethyl)-2H-1-benzofuran-5-ol.

Molecular Properties

Compound Name3,3-dimethyl-6-propyl-2-(2-pyridin-2-ylsulfanylethyl)-2H-1-benzofuran-5-ol
PubChem CID15161015
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name3,3-dimethyl-6-propyl-2-(2-pyridin-2-ylsulfanylethyl)-2H-1-benzofuran-5-ol
SMILESCCCc1cc2c(cc1O)C(C)(C)C(CCSc1ccccn1)O2
InChIInChI=1S/C20H25NO2S/c1-4-7-14-12-17-15(13-16(14)22)20(2,3)18(23-17)9-11-24-19-8-5-6-10-21-19/h5-6,8,10,12-13,18,22H,4,7,9,11H2,1-3H3
InChIKeyOEUSJQAZAIGXDJ-UHFFFAOYSA-N
XLogP4.96
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-propyl-2-(2-pyridin-2-ylsulfanylethyl)-2H-1-benzofuran-5-ol?
The IUPAC name of 3,3-dimethyl-6-propyl-2-(2-pyridin-2-ylsulfanylethyl)-2H-1-benzofuran-5-ol (CID 15161015) is 3,3-dimethyl-6-propyl-2-(2-pyridin-2-ylsulfanylethyl)-2H-1-benzofuran-5-ol.
What is the SMILES notation for 3,3-dimethyl-6-propyl-2-(2-pyridin-2-ylsulfanylethyl)-2H-1-benzofuran-5-ol?
The canonical SMILES for 3,3-dimethyl-6-propyl-2-(2-pyridin-2-ylsulfanylethyl)-2H-1-benzofuran-5-ol is CCCc1cc2c(cc1O)C(C)(C)C(CCSc1ccccn1)O2.
What is the InChIKey of 3,3-dimethyl-6-propyl-2-(2-pyridin-2-ylsulfanylethyl)-2H-1-benzofuran-5-ol?
The InChIKey is OEUSJQAZAIGXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-4-7-14-12-17-15(13-16(14)22)20(2,3)18(23-17)9-11-24-19-8-5-6-10-21-19/h5-6,8,10,12-13,18,22H,4,7,9,11H2,1-3H3.
What are the key properties of 3,3-dimethyl-6-propyl-2-(2-pyridin-2-ylsulfanylethyl)-2H-1-benzofuran-5-ol?
3,3-dimethyl-6-propyl-2-(2-pyridin-2-ylsulfanylethyl)-2H-1-benzofuran-5-ol has a molecular weight of 343.49 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-propyl-2-(2-pyridin-2-ylsulfanylethyl)-2H-1-benzofuran-5-ol is sourced from PubChem (CID 15161015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).