2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H21BO2S — CID 169094948

IUPAC2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Cc3ccccc3)s2)OC1(C)C
InChIInChI=1S/C17H21BO2S/c1-16(2)17(3,4)20-18(19-16)15-11-10-14(21-15)12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3
InChIKeyKTTRBKFMTUWWCC-UHFFFAOYSA-N
MW300.23 g/mol
LogP3.64
Rot. Bonds3

About 2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 169094948) has the molecular formula C17H21BO2S and a molecular weight of 300.23 g/mol. Its IUPAC name is 2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID169094948
Molecular FormulaC17H21BO2S
Molecular Weight300.23 g/mol
Exact Mass300.14
IUPAC Name2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Cc3ccccc3)s2)OC1(C)C
InChIInChI=1S/C17H21BO2S/c1-16(2)17(3,4)20-18(19-16)15-11-10-14(21-15)12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3
InChIKeyKTTRBKFMTUWWCC-UHFFFAOYSA-N
XLogP3.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanol
CID 51358266
4,4,5,5-tetramethyl-2-(5-phenylsulfanylthiophen-2-yl)-1,3,2-dioxaborolane
CID 56973257
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid
CID 53217118
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperidine
CID 46739745
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890927
4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
CID 2795497
N-benzyl-4,4,5,5-tetramethyl-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine
CID 132579515
4,4,5,5-tetramethyl-2-(2-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 22240186
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone
CID 53398602
1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
CID 11231398
tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid
CID 67066191

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 169094948) is 2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(Cc3ccccc3)s2)OC1(C)C.
What is the InChIKey of 2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KTTRBKFMTUWWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BO2S/c1-16(2)17(3,4)20-18(19-16)15-11-10-14(21-15)12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3.
What are the key properties of 2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 300.23 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 169094948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).