[3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid

C14H15BO3S — CID 63647184

IUPAC[3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid
SMILESCSc1ccccc1OCc1cccc(B(O)O)c1
InChIInChI=1S/C14H15BO3S/c1-19-14-8-3-2-7-13(14)18-10-11-5-4-6-12(9-11)15(16)17/h2-9,16-17H,10H2,1H3
InChIKeyVABWEVDMRBAGFB-UHFFFAOYSA-N
MW274.15 g/mol
LogP1.67
Rot. Bonds5

About [3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid

[3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid (PubChem CID 63647184) has the molecular formula C14H15BO3S and a molecular weight of 274.15 g/mol. Its IUPAC name is [3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid
PubChem CID63647184
Molecular FormulaC14H15BO3S
Molecular Weight274.15 g/mol
Exact Mass274.08
IUPAC Name[3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid
SMILESCSc1ccccc1OCc1cccc(B(O)O)c1
InChIInChI=1S/C14H15BO3S/c1-19-14-8-3-2-7-13(14)18-10-11-5-4-6-12(9-11)15(16)17/h2-9,16-17H,10H2,1H3
InChIKeyVABWEVDMRBAGFB-UHFFFAOYSA-N
XLogP1.67
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid
CID 166604222
N-methyl-1-[3-[(2-methylsulfanylphenoxy)methyl]phenyl]methanamine
CID 63647224
[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]boronic acid
CID 64855051
[3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid
CID 81270236
[3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
CID 63984221
[3-(methylperoxymethyl)phenyl]boronic acid
CID 88958217
[3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid
CID 63456607
[2-methoxy-4-[(2-methylsulfanylphenoxy)methyl]phenyl]methanamine
CID 106786332
[3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid
CID 79700732
[3-fluoro-5-[(2-fluorophenoxy)methyl]phenyl]boronic acid
CID 79706409
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid
CID 89424308
(3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid
CID 163353611

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid?
The IUPAC name of [3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid (CID 63647184) is [3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid?
The canonical SMILES for [3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid is CSc1ccccc1OCc1cccc(B(O)O)c1.
What is the InChIKey of [3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid?
The InChIKey is VABWEVDMRBAGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BO3S/c1-19-14-8-3-2-7-13(14)18-10-11-5-4-6-12(9-11)15(16)17/h2-9,16-17H,10H2,1H3.
What are the key properties of [3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid?
[3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid has a molecular weight of 274.15 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid is sourced from PubChem (CID 63647184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).