[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid

C13H21BO3S — CID 107754388

IUPAC[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
SMILESCCC(C)CSCc1cc(OC)ccc1B(O)O
InChIInChI=1S/C13H21BO3S/c1-4-10(2)8-18-9-11-7-12(17-3)5-6-13(11)14(15)16/h5-7,10,15-16H,4,8-9H2,1-3H3
InChIKeyIMPIZEURCUEZEJ-UHFFFAOYSA-N
MW268.19 g/mol
LogP1.65
Rot. Bonds7

About [4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid

[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid (PubChem CID 107754388) has the molecular formula C13H21BO3S and a molecular weight of 268.19 g/mol. Its IUPAC name is [4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
PubChem CID107754388
Molecular FormulaC13H21BO3S
Molecular Weight268.19 g/mol
Exact Mass268.13
IUPAC Name[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
SMILESCCC(C)CSCc1cc(OC)ccc1B(O)O
InChIInChI=1S/C13H21BO3S/c1-4-10(2)8-18-9-11-7-12(17-3)5-6-13(11)14(15)16/h5-7,10,15-16H,4,8-9H2,1-3H3
InChIKeyIMPIZEURCUEZEJ-UHFFFAOYSA-N
XLogP1.65
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 51.65
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
[2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754374
3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 107754558
[2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid
CID 65327845
4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754544
[2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]boronic acid
CID 65328035
[3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754379
[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid
CID 65322949
[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
3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760836

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid?
The IUPAC name of [4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid (CID 107754388) is [4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid.
What is the SMILES notation for [4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid?
The canonical SMILES for [4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid is CCC(C)CSCc1cc(OC)ccc1B(O)O.
What is the InChIKey of [4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid?
The InChIKey is IMPIZEURCUEZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO3S/c1-4-10(2)8-18-9-11-7-12(17-3)5-6-13(11)14(15)16/h5-7,10,15-16H,4,8-9H2,1-3H3.
What are the key properties of [4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid?
[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid has a molecular weight of 268.19 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid is sourced from PubChem (CID 107754388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).