[3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid

C17H21BO2S — CID 63456939

IUPAC[3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid
SMILESCC(C)(C)c1ccc(SCc2cccc(B(O)O)c2)cc1
InChIInChI=1S/C17H21BO2S/c1-17(2,3)14-7-9-16(10-8-14)21-12-13-5-4-6-15(11-13)18(19)20/h4-11,19-20H,12H2,1-3H3
InChIKeyGWZLYFVHCUWVMJ-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.96
Rot. Bonds4

About [3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid

[3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid (PubChem CID 63456939) has the molecular formula C17H21BO2S and a molecular weight of 300.23 g/mol. Its IUPAC name is [3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid
PubChem CID63456939
Molecular FormulaC17H21BO2S
Molecular Weight300.23 g/mol
Exact Mass300.14
IUPAC Name[3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid
SMILESCC(C)(C)c1ccc(SCc2cccc(B(O)O)c2)cc1
InChIInChI=1S/C17H21BO2S/c1-17(2,3)14-7-9-16(10-8-14)21-12-13-5-4-6-15(11-13)18(19)20/h4-11,19-20H,12H2,1-3H3
InChIKeyGWZLYFVHCUWVMJ-UHFFFAOYSA-N
XLogP2.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid (CID 63456939) is [3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid is CC(C)(C)c1ccc(SCc2cccc(B(O)O)c2)cc1.
What is the InChIKey of [3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid?
The InChIKey is GWZLYFVHCUWVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BO2S/c1-17(2,3)14-7-9-16(10-8-14)21-12-13-5-4-6-15(11-13)18(19)20/h4-11,19-20H,12H2,1-3H3.
What are the key properties of [3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid?
[3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid has a molecular weight of 300.23 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 63456939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).