[2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid

C16H19BO3S — CID 65328035

IUPAC[2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CSc2ccc(C)cc2C)c1
InChIInChI=1S/C16H19BO3S/c1-11-4-7-16(12(2)8-11)21-10-13-9-14(20-3)5-6-15(13)17(18)19/h4-9,18-19H,10H2,1-3H3
InChIKeyJKWZPQQNEXBBCN-UHFFFAOYSA-N
MW302.20 g/mol
LogP2.28
Rot. Bonds5

About [2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid

[2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid (PubChem CID 65328035) has the molecular formula C16H19BO3S and a molecular weight of 302.20 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid
PubChem CID65328035
Molecular FormulaC16H19BO3S
Molecular Weight302.20 g/mol
Exact Mass302.11
IUPAC Name[2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CSc2ccc(C)cc2C)c1
InChIInChI=1S/C16H19BO3S/c1-11-4-7-16(12(2)8-11)21-10-13-9-14(20-3)5-6-15(13)17(18)19/h4-9,18-19H,10H2,1-3H3
InChIKeyJKWZPQQNEXBBCN-UHFFFAOYSA-N
XLogP2.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 52.28
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

[2-(butylsulfanylmethyl)-4-methoxyphenyl]boronic acid
CID 65327701
[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754388
[2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid
CID 65327845
2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline
CID 79518676
4-[(2,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730073
2-(2,4-dimethylphenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2664059
[2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid
CID 65327835
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323
[4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid
CID 65327836
[4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 107754343
[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid
CID 65322949
[2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid
CID 65328079

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid?
The IUPAC name of [2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid (CID 65328035) is [2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid?
The canonical SMILES for [2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)c(CSc2ccc(C)cc2C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid?
The InChIKey is JKWZPQQNEXBBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BO3S/c1-11-4-7-16(12(2)8-11)21-10-13-9-14(20-3)5-6-15(13)17(18)19/h4-9,18-19H,10H2,1-3H3.
What are the key properties of [2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid?
[2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid has a molecular weight of 302.20 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 65328035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).