[2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid

C15H17BO3S — CID 65327845

IUPAC[2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CSCc2ccccc2)c1
InChIInChI=1S/C15H17BO3S/c1-19-14-7-8-15(16(17)18)13(9-14)11-20-10-12-5-3-2-4-6-12/h2-9,17-18H,10-11H2,1H3
InChIKeyDILATVQMTVDYGJ-UHFFFAOYSA-N
MW288.18 g/mol
LogP1.81
Rot. Bonds6

About [2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid

[2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid (PubChem CID 65327845) has the molecular formula C15H17BO3S and a molecular weight of 288.18 g/mol. Its IUPAC name is [2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid
PubChem CID65327845
Molecular FormulaC15H17BO3S
Molecular Weight288.18 g/mol
Exact Mass288.10
IUPAC Name[2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CSCc2ccccc2)c1
InChIInChI=1S/C15H17BO3S/c1-19-14-7-8-15(16(17)18)13(9-14)11-20-10-12-5-3-2-4-6-12/h2-9,17-18H,10-11H2,1H3
InChIKeyDILATVQMTVDYGJ-UHFFFAOYSA-N
XLogP1.81
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 51.81
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
[4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid
CID 65327836
[2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid
CID 65328035
[4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid
CID 65327432
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323
[4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 107754343
[2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid
CID 65327890
[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid
CID 65322949
3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol
CID 154664317
[4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid
CID 79489171
[2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid
CID 65327835

Frequently Asked Questions

What is the IUPAC name of [2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid?
The IUPAC name of [2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid (CID 65327845) is [2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid?
The canonical SMILES for [2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)c(CSCc2ccccc2)c1.
What is the InChIKey of [2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid?
The InChIKey is DILATVQMTVDYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BO3S/c1-19-14-7-8-15(16(17)18)13(9-14)11-20-10-12-5-3-2-4-6-12/h2-9,17-18H,10-11H2,1H3.
What are the key properties of [2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid?
[2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid has a molecular weight of 288.18 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 65327845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).