[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid

C13H21BO3S — CID 107754390

IUPAC[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1CSCCC(C)C
InChIInChI=1S/C13H21BO3S/c1-10(2)6-7-18-9-11-8-12(14(15)16)4-5-13(11)17-3/h4-5,8,10,15-16H,6-7,9H2,1-3H3
InChIKeyUOZLPRSYPOXYBY-UHFFFAOYSA-N
MW268.19 g/mol
LogP1.65
Rot. Bonds7

About [4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid

[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid (PubChem CID 107754390) has the molecular formula C13H21BO3S and a molecular weight of 268.19 g/mol. Its IUPAC name is [4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid
PubChem CID107754390
Molecular FormulaC13H21BO3S
Molecular Weight268.19 g/mol
Exact Mass268.13
IUPAC Name[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1CSCCC(C)C
InChIInChI=1S/C13H21BO3S/c1-10(2)6-7-18-9-11-8-12(14(15)16)4-5-13(11)17-3/h4-5,8,10,15-16H,6-7,9H2,1-3H3
InChIKeyUOZLPRSYPOXYBY-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
CID 107764159
[3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid
CID 54969280
[4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid
CID 54969132
[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
CID 63967318
[4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid
CID 107754401
[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid
CID 63699064
3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 107754586
1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
CID 107764224
5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pentan-1-ol
CID 110923614
[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid
CID 115561279
(3-fluoro-4-methoxyphenyl)boronic acid
CID 2782194
[4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid
CID 63172385

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid?
The IUPAC name of [4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid (CID 107754390) is [4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid.
What is the SMILES notation for [4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid?
The canonical SMILES for [4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid is COc1ccc(B(O)O)cc1CSCCC(C)C.
What is the InChIKey of [4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid?
The InChIKey is UOZLPRSYPOXYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO3S/c1-10(2)6-7-18-9-11-8-12(14(15)16)4-5-13(11)17-3/h4-5,8,10,15-16H,6-7,9H2,1-3H3.
What are the key properties of [4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid?
[4-methoxy-3-(3-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-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid is sourced from PubChem (CID 107754390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).