3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide

C16H23BO4S — CID 90042187

About 3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide

3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide (PubChem CID 90042187) has the molecular formula C16H23BO4S and a molecular weight of 322.24 g/mol. Its IUPAC name is 3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide.

Molecular Properties

• Compound Name: 3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide
• PubChem CID: 90042187
• Molecular Formula: C16H23BO4S
• Molecular Weight: 322.24 g/mol
• Exact Mass: 322.14
• IUPAC Name: 3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide
• SMILES: CC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CS(=O)(=O)C1
• InChI: InChI=1S/C16H23BO4S/c1-14(2)15(3,4)21-17(20-14)13-8-6-12(7-9-13)16(5)10-22(18,19)11-16/h6-9H,10-11H2,1-5H3
• InChIKey: JWLCLTYDJMBKND-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.24
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide?

The IUPAC name of 3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide (CID 90042187) is 3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide.

What is the SMILES notation for 3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide?

The canonical SMILES for 3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide is CC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CS(=O)(=O)C1.

What is the InChIKey of 3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide?

The InChIKey is JWLCLTYDJMBKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO4S/c1-14(2)15(3,4)21-17(20-14)13-8-6-12(7-9-13)16(5)10-22(18,19)11-16/h6-9H,10-11H2,1-5H3.

What are the key properties of 3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide?

3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide has a molecular weight of 322.24 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide is sourced from PubChem (CID 90042187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).