3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid

C17H23BO4S — CID 170803345

About 3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid

3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid (PubChem CID 170803345) has the molecular formula C17H23BO4S and a molecular weight of 334.25 g/mol. Its IUPAC name is 3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
• PubChem CID: 170803345
• Molecular Formula: C17H23BO4S
• Molecular Weight: 334.25 g/mol
• Exact Mass: 334.14
• IUPAC Name: 3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
• SMILES: Cc1cccc(C(=O)O)c1C=C(CS)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C17H23BO4S/c1-11-7-6-8-13(15(19)20)14(11)9-12(10-23)18-21-16(2,3)17(4,5)22-18/h6-9,23H,10H2,1-5H3,(H,19,20)
• InChIKey: LOVURHXLXRPISO-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 55.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.25
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?

The IUPAC name of 3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid (CID 170803345) is 3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid.

What is the SMILES notation for 3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?

The canonical SMILES for 3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid is Cc1cccc(C(=O)O)c1C=C(CS)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?

The InChIKey is LOVURHXLXRPISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BO4S/c1-11-7-6-8-13(15(19)20)14(11)9-12(10-23)18-21-16(2,3)17(4,5)22-18/h6-9,23H,10H2,1-5H3,(H,19,20).

What are the key properties of 3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?

3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 334.25 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 170803345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).