S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

C25H27BO3S — CID 170805571

About S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (PubChem CID 170805571) has the molecular formula C25H27BO3S and a molecular weight of 418.37 g/mol. Its IUPAC name is S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

• Compound Name: S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
• PubChem CID: 170805571
• Molecular Formula: C25H27BO3S
• Molecular Weight: 418.37 g/mol
• Exact Mass: 418.18
• IUPAC Name: S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
• SMILES: CC(=O)SCC(=Cc1c2ccccc2cc2ccccc12)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C25H27BO3S/c1-17(27)30-16-20(26-28-24(2,3)25(4,5)29-26)15-23-21-12-8-6-10-18(21)14-19-11-7-9-13-22(19)23/h6-15H,16H2,1-5H3
• InChIKey: XMZHLULYMDBTML-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.37
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?

The IUPAC name of S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (CID 170805571) is S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.

What is the SMILES notation for S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?

The canonical SMILES for S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC(=Cc1c2ccccc2cc2ccccc12)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?

The InChIKey is XMZHLULYMDBTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BO3S/c1-17(27)30-16-20(26-28-24(2,3)25(4,5)29-26)15-23-21-12-8-6-10-18(21)14-19-11-7-9-13-22(19)23/h6-15H,16H2,1-5H3.

What are the key properties of S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?

S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 418.37 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 170805571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).