2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid

C29H34O5S2 — CID 58753754

IUPAC2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid
SMILESCCc1ccc(OC(C)CCOc2ccc(SC(C)(C)C(=O)O)c(C)c2)c(S(=O)c2ccccc2)c1
InChIInChI=1S/C29H34O5S2/c1-6-22-12-14-25(27(19-22)36(32)24-10-8-7-9-11-24)34-21(3)16-17-33-23-13-15-26(20(2)18-23)35-29(4,5)28(30)31/h7-15,18-19,21H,6,16-17H2,1-5H3,(H,30,31)
InChIKeyJGBPDGWCUTZXBE-UHFFFAOYSA-N
MW526.72 g/mol
LogP6.92
Rot. Bonds12

About 2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid

2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 58753754) has the molecular formula C29H34O5S2 and a molecular weight of 526.72 g/mol. Its IUPAC name is 2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid
PubChem CID58753754
Molecular FormulaC29H34O5S2
Molecular Weight526.72 g/mol
Exact Mass526.18
IUPAC Name2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid
SMILESCCc1ccc(OC(C)CCOc2ccc(SC(C)(C)C(=O)O)c(C)c2)c(S(=O)c2ccccc2)c1
InChIInChI=1S/C29H34O5S2/c1-6-22-12-14-25(27(19-22)36(32)24-10-8-7-9-11-24)34-21(3)16-17-33-23-13-15-26(20(2)18-23)35-29(4,5)28(30)31/h7-15,18-19,21H,6,16-17H2,1-5H3,(H,30,31)
InChIKeyJGBPDGWCUTZXBE-UHFFFAOYSA-N
XLogP6.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid (CID 58753754) is 2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid is CCc1ccc(OC(C)CCOc2ccc(SC(C)(C)C(=O)O)c(C)c2)c(S(=O)c2ccccc2)c1.
What is the InChIKey of 2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is JGBPDGWCUTZXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O5S2/c1-6-22-12-14-25(27(19-22)36(32)24-10-8-7-9-11-24)34-21(3)16-17-33-23-13-15-26(20(2)18-23)35-29(4,5)28(30)31/h7-15,18-19,21H,6,16-17H2,1-5H3,(H,30,31).
What are the key properties of 2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 526.72 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 58753754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).