S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

C24H29BO4S — CID 170805559

About S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (PubChem CID 170805559) has the molecular formula C24H29BO4S and a molecular weight of 424.37 g/mol. Its IUPAC name is S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

• Compound Name: S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
• PubChem CID: 170805559
• Molecular Formula: C24H29BO4S
• Molecular Weight: 424.37 g/mol
• Exact Mass: 424.19
• IUPAC Name: S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
• SMILES: CC(=O)SCC(=Cc1cccc(OCc2ccccc2)c1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C24H29BO4S/c1-18(26)30-17-21(25-28-23(2,3)24(4,5)29-25)14-20-12-9-13-22(15-20)27-16-19-10-7-6-8-11-19/h6-15H,16-17H2,1-5H3
• InChIKey: ZVDIYRZWKOPJMA-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.37
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?

The IUPAC name of S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (CID 170805559) is S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.

What is the SMILES notation for S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?

The canonical SMILES for S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC(=Cc1cccc(OCc2ccccc2)c1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?

The InChIKey is ZVDIYRZWKOPJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BO4S/c1-18(26)30-17-21(25-28-23(2,3)24(4,5)29-25)14-20-12-9-13-22(15-20)27-16-19-10-7-6-8-11-19/h6-15H,16-17H2,1-5H3.

What are the key properties of S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?

S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 424.37 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 170805559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).