[4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid

C12H20BNO3S — CID 112663850

IUPAC[4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid
SMILESCSCCN(C)CCOc1ccc(B(O)O)cc1
InChIInChI=1S/C12H20BNO3S/c1-14(8-10-18-2)7-9-17-12-5-3-11(4-6-12)13(15)16/h3-6,15-16H,7-10H2,1-2H3
InChIKeyFQQTWRUEBSZIBC-UHFFFAOYSA-N
MW269.17 g/mol
LogP0.04
Rot. Bonds8

About [4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid

[4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid (PubChem CID 112663850) has the molecular formula C12H20BNO3S and a molecular weight of 269.17 g/mol. Its IUPAC name is [4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid
PubChem CID112663850
Molecular FormulaC12H20BNO3S
Molecular Weight269.17 g/mol
Exact Mass269.13
IUPAC Name[4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid
SMILESCSCCN(C)CCOc1ccc(B(O)O)cc1
InChIInChI=1S/C12H20BNO3S/c1-14(8-10-18-2)7-9-17-12-5-3-11(4-6-12)13(15)16/h3-6,15-16H,7-10H2,1-2H3
InChIKeyFQQTWRUEBSZIBC-UHFFFAOYSA-N
XLogP0.04
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid?
The IUPAC name of [4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid (CID 112663850) is [4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid?
The canonical SMILES for [4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid is CSCCN(C)CCOc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid?
The InChIKey is FQQTWRUEBSZIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNO3S/c1-14(8-10-18-2)7-9-17-12-5-3-11(4-6-12)13(15)16/h3-6,15-16H,7-10H2,1-2H3.
What are the key properties of [4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid?
[4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid has a molecular weight of 269.17 g/mol, XLogP of 0.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]boronic acid is sourced from PubChem (CID 112663850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).