[4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid

C13H19BO4S — CID 106495379

IUPAC[4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid
SMILESOB(O)c1ccc(OCCSCC2CCCO2)cc1
InChIInChI=1S/C13H19BO4S/c15-14(16)11-3-5-12(6-4-11)18-8-9-19-10-13-2-1-7-17-13/h3-6,13,15-16H,1-2,7-10H2
InChIKeyVLXWKLBWTILEEE-UHFFFAOYSA-N
MW282.17 g/mol
LogP0.66
Rot. Bonds7

About [4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid

[4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid (PubChem CID 106495379) has the molecular formula C13H19BO4S and a molecular weight of 282.17 g/mol. Its IUPAC name is [4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid
PubChem CID106495379
Molecular FormulaC13H19BO4S
Molecular Weight282.17 g/mol
Exact Mass282.11
IUPAC Name[4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid
SMILESOB(O)c1ccc(OCCSCC2CCCO2)cc1
InChIInChI=1S/C13H19BO4S/c15-14(16)11-3-5-12(6-4-11)18-8-9-19-10-13-2-1-7-17-13/h3-6,13,15-16H,1-2,7-10H2
InChIKeyVLXWKLBWTILEEE-UHFFFAOYSA-N
XLogP0.66
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[2-(4-propoxyphenoxy)ethylsulfanylmethyl]oxolane
CID 112815270
[4-[3-(oxolan-2-yl)propoxy]phenyl]boronic acid
CID 65163245
[2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine
CID 106495037
[4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid
CID 107754401
4-[3-(oxolan-2-yl)propoxy]aniline
CID 65158811
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid
CID 106496404
2-[2-(4-bromophenoxy)ethyl]oxolane
CID 65161274
2-[3-(4-tert-butylphenoxy)propyl]oxolane
CID 65170270
N'-hydroxy-4-[2-(oxolan-2-yl)ethoxy]benzenecarboximidamide
CID 77057898
[2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine
CID 106495036
N'-hydroxy-2-[4-[3-(oxolan-2-yl)propoxy]phenyl]ethanimidamide
CID 77057892

Frequently Asked Questions

What is the IUPAC name of [4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid?
The IUPAC name of [4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid (CID 106495379) is [4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid?
The canonical SMILES for [4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid is OB(O)c1ccc(OCCSCC2CCCO2)cc1.
What is the InChIKey of [4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid?
The InChIKey is VLXWKLBWTILEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO4S/c15-14(16)11-3-5-12(6-4-11)18-8-9-19-10-13-2-1-7-17-13/h3-6,13,15-16H,1-2,7-10H2.
What are the key properties of [4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid?
[4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid has a molecular weight of 282.17 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 106495379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).