[4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid

C13H21BO3S — CID 107754401

IUPAC[4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid
SMILESCC(C)CCSCCOc1ccc(B(O)O)cc1
InChIInChI=1S/C13H21BO3S/c1-11(2)7-9-18-10-8-17-13-5-3-12(4-6-13)14(15)16/h3-6,11,15-16H,7-10H2,1-2H3
InChIKeyLIEDXJFSJXALNS-UHFFFAOYSA-N
MW268.19 g/mol
LogP1.52
Rot. Bonds8

About [4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid

[4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid (PubChem CID 107754401) has the molecular formula C13H21BO3S and a molecular weight of 268.19 g/mol. Its IUPAC name is [4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid
PubChem CID107754401
Molecular FormulaC13H21BO3S
Molecular Weight268.19 g/mol
Exact Mass268.13
IUPAC Name[4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid
SMILESCC(C)CCSCCOc1ccc(B(O)O)cc1
InChIInChI=1S/C13H21BO3S/c1-11(2)7-9-18-10-8-17-13-5-3-12(4-6-13)14(15)16/h3-6,11,15-16H,7-10H2,1-2H3
InChIKeyLIEDXJFSJXALNS-UHFFFAOYSA-N
XLogP1.52
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 51.52
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

propan-2-ol;(4-propoxyphenyl)boronic acid
CID 159466801
[4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid
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[4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid
CID 103489571
[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]boronic acid
CID 54971073
[4-(3-chloropropoxy)phenyl]boronic acid
CID 67281130
[4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid
CID 69379924
[4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid
CID 106495379
[4-(2-methylbutoxy)phenyl]boronic acid
CID 62104576
[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid
CID 54970401
[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]boronic acid
CID 101488478
[4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid
CID 112663850
[4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid
CID 132525851

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid?
The IUPAC name of [4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid (CID 107754401) is [4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid?
The canonical SMILES for [4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid is CC(C)CCSCCOc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid?
The InChIKey is LIEDXJFSJXALNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO3S/c1-11(2)7-9-18-10-8-17-13-5-3-12(4-6-13)14(15)16/h3-6,11,15-16H,7-10H2,1-2H3.
What are the key properties of [4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid?
[4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid has a molecular weight of 268.19 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 107754401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).