3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid

C24H34O8S3 — CID 14405926

About 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid

3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid (PubChem CID 14405926) has the molecular formula C24H34O8S3 and a molecular weight of 546.73 g/mol. Its IUPAC name is 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid
• PubChem CID: 14405926
• Molecular Formula: C24H34O8S3
• Molecular Weight: 546.73 g/mol
• Exact Mass: 546.14
• IUPAC Name: 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid
• SMILES: CCCc1c(OCC(O)CSCC2CSC(CCC(=O)O)(CCC(=O)O)S2)ccc(C(C)=O)c1O
• InChI: InChI=1S/C24H34O8S3/c1-3-4-19-20(6-5-18(15(2)25)23(19)31)32-11-16(26)12-33-13-17-14-34-24(35-17,9-7-21(27)28)10-8-22(29)30/h5-6,16-17,26,31H,3-4,7-14H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: RTVHFHICRCSMHU-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 141.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.73
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid?

The IUPAC name of 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid (CID 14405926) is 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid.

What is the SMILES notation for 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid?

The canonical SMILES for 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid is CCCc1c(OCC(O)CSCC2CSC(CCC(=O)O)(CCC(=O)O)S2)ccc(C(C)=O)c1O.

What is the InChIKey of 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid?

The InChIKey is RTVHFHICRCSMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O8S3/c1-3-4-19-20(6-5-18(15(2)25)23(19)31)32-11-16(26)12-33-13-17-14-34-24(35-17,9-7-21(27)28)10-8-22(29)30/h5-6,16-17,26,31H,3-4,7-14H2,1-2H3,(H,27,28)(H,29,30).

What are the key properties of 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid?

3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid has a molecular weight of 546.73 g/mol, XLogP of 4.29, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid is sourced from PubChem (CID 14405926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).