2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H23BO2S — CID 157248095

IUPAC2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C)c2s1
InChIInChI=1S/C17H23BO2S/c1-7-14-10-12-9-13(8-11(2)15(12)21-14)18-19-16(3,4)17(5,6)20-18/h8-10H,7H2,1-6H3
InChIKeyZKRKKQODQBEBQY-UHFFFAOYSA-N
MW302.25 g/mol
LogP4.07
Rot. Bonds2

About 2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 157248095) has the molecular formula C17H23BO2S and a molecular weight of 302.25 g/mol. Its IUPAC name is 2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID157248095
Molecular FormulaC17H23BO2S
Molecular Weight302.25 g/mol
Exact Mass302.15
IUPAC Name2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C)c2s1
InChIInChI=1S/C17H23BO2S/c1-7-14-10-12-9-13(8-11(2)15(12)21-14)18-19-16(3,4)17(5,6)20-18/h8-10H,7H2,1-6H3
InChIKeyZKRKKQODQBEBQY-UHFFFAOYSA-N
XLogP4.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 74888619
2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
CID 175570066
2-(4-methoxy-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11288475
2-(5-bromo-4-methylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169132131
4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane
CID 56973254
4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
CID 139146026
4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane
CID 58518174
4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane
CID 89063635
8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 148551117

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 157248095) is 2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C)c2s1.
What is the InChIKey of 2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZKRKKQODQBEBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BO2S/c1-7-14-10-12-9-13(8-11(2)15(12)21-14)18-19-16(3,4)17(5,6)20-18/h8-10H,7H2,1-6H3.
What are the key properties of 2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 302.25 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 157248095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).