3-bromo-2-chlorothiophene;(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-4-[[4-(2-chlorothiophen-3-yl)phenyl]methyl]-2-phenylmorpholine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C56H72B2Br2Cl2N2O6S2 — CID 161153151

About 3-bromo-2-chlorothiophene;(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-4-[[4-(2-chlorothiophen-3-yl)phenyl]methyl]-2-phenylmorpholine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-bromo-2-chlorothiophene;(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-4-[[4-(2-chlorothiophen-3-yl)phenyl]methyl]-2-phenylmorpholine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161153151) has the molecular formula C56H72B2Br2Cl2N2O6S2 and a molecular weight of 1185.67 g/mol. Its IUPAC name is 3-bromo-2-chlorothiophene;(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-4-[[4-(2-chlorothiophen-3-yl)phenyl]methyl]-2-phenylmorpholine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-bromo-2-chlorothiophene;(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-4-[[4-(2-chlorothiophen-3-yl)phenyl]methyl]-2-phenylmorpholine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161153151
• Molecular Formula: C56H72B2Br2Cl2N2O6S2
• Molecular Weight: 1185.67 g/mol
• Exact Mass: 1182.28
• IUPAC Name: 3-bromo-2-chlorothiophene;(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-4-[[4-(2-chlorothiophen-3-yl)phenyl]methyl]-2-phenylmorpholine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1sccc1-c1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1.Clc1sccc1Br
• InChI: InChI=1S/C21H20ClNOS.C17H18BrNO.C12H24B2O4.C4H2BrClS.2CH4/c22-21-19(10-13-25-21)17-8-6-16(7-9-17)14-23-11-12-24-20(15-23)18-4-2-1-3-5-18;18-16-8-6-14(7-9-16)12-19-10-11-20-17(13-19)15-4-2-1-3-5-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-3-1-2-7-4(3)6;;/h1-10,13,20H,11-12,14-15H2;1-9,17H,10-13H2;1-8H3;1-2H;2*1H4/t20-;17-;;;;/m11..../s1
• InChIKey: UOYGLONKNCHIFG-VDFXPJNJSA-N
• XLogP: 16.35
• TPSA: 61.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.67
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chlorothiophene;(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-4-[[4-(2-chlorothiophen-3-yl)phenyl]methyl]-2-phenylmorpholine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 3-bromo-2-chlorothiophene;(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-4-[[4-(2-chlorothiophen-3-yl)phenyl]methyl]-2-phenylmorpholine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161153151) is 3-bromo-2-chlorothiophene;(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-4-[[4-(2-chlorothiophen-3-yl)phenyl]methyl]-2-phenylmorpholine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 3-bromo-2-chlorothiophene;(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-4-[[4-(2-chlorothiophen-3-yl)phenyl]methyl]-2-phenylmorpholine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-bromo-2-chlorothiophene;(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-4-[[4-(2-chlorothiophen-3-yl)phenyl]methyl]-2-phenylmorpholine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1sccc1-c1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1.Clc1sccc1Br.

What is the InChIKey of 3-bromo-2-chlorothiophene;(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-4-[[4-(2-chlorothiophen-3-yl)phenyl]methyl]-2-phenylmorpholine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is UOYGLONKNCHIFG-VDFXPJNJSA-N. The full InChI is InChI=1S/C21H20ClNOS.C17H18BrNO.C12H24B2O4.C4H2BrClS.2CH4/c22-21-19(10-13-25-21)17-8-6-16(7-9-17)14-23-11-12-24-20(15-23)18-4-2-1-3-5-18;18-16-8-6-14(7-9-16)12-19-10-11-20-17(13-19)15-4-2-1-3-5-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-3-1-2-7-4(3)6;;/h1-10,13,20H,11-12,14-15H2;1-9,17H,10-13H2;1-8H3;1-2H;2*1H4/t20-;17-;;;;/m11..../s1.

What are the key properties of 3-bromo-2-chlorothiophene;(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-4-[[4-(2-chlorothiophen-3-yl)phenyl]methyl]-2-phenylmorpholine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-bromo-2-chlorothiophene;(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-4-[[4-(2-chlorothiophen-3-yl)phenyl]methyl]-2-phenylmorpholine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1185.67 g/mol, XLogP of 16.35, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-chlorothiophene;(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-4-[[4-(2-chlorothiophen-3-yl)phenyl]methyl]-2-phenylmorpholine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161153151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).