2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid

C13H14O4S — CID 18351575

IUPAC2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid
SMILESCSCCc1coc2c(OCC(=O)O)cccc12
InChIInChI=1S/C13H14O4S/c1-18-6-5-9-7-17-13-10(9)3-2-4-11(13)16-8-12(14)15/h2-4,7H,5-6,8H2,1H3,(H,14,15)
InChIKeyPFDZESBPGYRALQ-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.80
Rot. Bonds6

About 2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid

2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid (PubChem CID 18351575) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid
PubChem CID18351575
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid
SMILESCSCCc1coc2c(OCC(=O)O)cccc12
InChIInChI=1S/C13H14O4S/c1-18-6-5-9-7-17-13-10(9)3-2-4-11(13)16-8-12(14)15/h2-4,7H,5-6,8H2,1H3,(H,14,15)
InChIKeyPFDZESBPGYRALQ-UHFFFAOYSA-N
XLogP2.80
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 11201693
2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 15908561
2-[[3-(benzenesulfonamidomethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 15908539
2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 15463516
2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 20708312
methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate
CID 11190054
methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate
CID 11271140
2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 15908540
2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 18351725
2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate
CID 54205343
2-[[3-[[4-(2-phenylethyl)-1,3-oxazol-2-yl]methyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 18351667
2-[[3-[[(2-phenoxyacetyl)amino]methyl]-1-benzofuran-7-yl]oxy]acetate
CID 18351719

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid (CID 18351575) is 2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid is CSCCc1coc2c(OCC(=O)O)cccc12.
What is the InChIKey of 2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid?
The InChIKey is PFDZESBPGYRALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-18-6-5-9-7-17-13-10(9)3-2-4-11(13)16-8-12(14)15/h2-4,7H,5-6,8H2,1H3,(H,14,15).
What are the key properties of 2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid?
2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid has a molecular weight of 266.32 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid is sourced from PubChem (CID 18351575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).