2-[[4-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid

C26H26O4S — CID 22448937

IUPAC2-[[4-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCC2CCSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O4S/c27-24(28)18-30-23-13-7-12-22-19(14-16-29-25(22)23)15-17-31-26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,19,26H,14-18H2,(H,27,28)
InChIKeyTZOSAFYHJYEYJC-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.93
Rot. Bonds9

About 2-[[4-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid

2-[[4-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid (PubChem CID 22448937) has the molecular formula C26H26O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[[4-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid
PubChem CID22448937
Molecular FormulaC26H26O4S
Molecular Weight434.56 g/mol
Exact Mass434.16
IUPAC Name2-[[4-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCC2CCSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O4S/c27-24(28)18-30-23-13-7-12-22-19(14-16-29-25(22)23)15-17-31-26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,19,26H,14-18H2,(H,27,28)
InChIKeyTZOSAFYHJYEYJC-UHFFFAOYSA-N
XLogP5.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid (CID 22448937) is 2-[[4-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid is O=C(O)COc1cccc2c1OCCC2CCSC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[4-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid?
The InChIKey is TZOSAFYHJYEYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4S/c27-24(28)18-30-23-13-7-12-22-19(14-16-29-25(22)23)15-17-31-26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,19,26H,14-18H2,(H,27,28).
What are the key properties of 2-[[4-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid?
2-[[4-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid has a molecular weight of 434.56 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid is sourced from PubChem (CID 22448937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).