(4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid

C14H15BO3S — CID 166604222

IUPAC(4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid
SMILESCSc1ccc(B(O)O)cc1OCc1ccccc1
InChIInChI=1S/C14H15BO3S/c1-19-14-8-7-12(15(16)17)9-13(14)18-10-11-5-3-2-4-6-11/h2-9,16-17H,10H2,1H3
InChIKeyDBNRSQKAZFPWIL-UHFFFAOYSA-N
MW274.15 g/mol
LogP1.67
Rot. Bonds5

About (4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid

(4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid (PubChem CID 166604222) has the molecular formula C14H15BO3S and a molecular weight of 274.15 g/mol. Its IUPAC name is (4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid.

Molecular Properties

Compound Name(4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid
PubChem CID166604222
Molecular FormulaC14H15BO3S
Molecular Weight274.15 g/mol
Exact Mass274.08
IUPAC Name(4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid
SMILESCSc1ccc(B(O)O)cc1OCc1ccccc1
InChIInChI=1S/C14H15BO3S/c1-19-14-8-7-12(15(16)17)9-13(14)18-10-11-5-3-2-4-6-11/h2-9,16-17H,10H2,1H3
InChIKeyDBNRSQKAZFPWIL-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

[3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid
CID 63647184
(3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid
CID 163353611
(4-phenylmethoxyphenyl)boronic acid
CID 2734314
(2,4-dimethyl-5-phenylmethoxyphenyl)boronic acid
CID 164892116
(2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid
CID 163353622
(3-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 102594232
4-methylsulfanyl-5-phenylmethoxy-1H-pyridin-2-one
CID 166675925
(4-phenylmethoxy-1H-indazol-6-yl)boronic acid
CID 155673029
(3,5-dichloro-4-phenylmethoxyphenyl)boronic acid
CID 4197353
[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid
CID 63549727
[3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid
CID 114674618
dimethoxy-(4-methyl-3-phenylmethoxyphenyl)borane
CID 174065392

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid?
The IUPAC name of (4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid (CID 166604222) is (4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid.
What is the SMILES notation for (4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid?
The canonical SMILES for (4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid is CSc1ccc(B(O)O)cc1OCc1ccccc1.
What is the InChIKey of (4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid?
The InChIKey is DBNRSQKAZFPWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BO3S/c1-19-14-8-7-12(15(16)17)9-13(14)18-10-11-5-3-2-4-6-11/h2-9,16-17H,10H2,1H3.
What are the key properties of (4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid?
(4-methylsulfanyl-3-phenylmethoxyphenyl)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 (4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid is sourced from PubChem (CID 166604222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).