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

C12H19BO2S — CID 107754374

IUPAC[2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
SMILESCCC(C)CSCc1ccccc1B(O)O
InChIInChI=1S/C12H19BO2S/c1-3-10(2)8-16-9-11-6-4-5-7-12(11)13(14)15/h4-7,10,14-15H,3,8-9H2,1-2H3
InChIKeyJXAHOBHQEORKDV-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.65
Rot. Bonds6

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

[2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid (PubChem CID 107754374) has the molecular formula C12H19BO2S and a molecular weight of 238.16 g/mol. Its IUPAC name is [2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
PubChem CID107754374
Molecular FormulaC12H19BO2S
Molecular Weight238.16 g/mol
Exact Mass238.12
IUPAC Name[2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
SMILESCCC(C)CSCc1ccccc1B(O)O
InChIInChI=1S/C12H19BO2S/c1-3-10(2)8-16-9-11-6-4-5-7-12(11)13(14)15/h4-7,10,14-15H,3,8-9H2,1-2H3
InChIKeyJXAHOBHQEORKDV-UHFFFAOYSA-N
XLogP1.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754388
[2-(pentylsulfanylmethyl)phenyl]boronic acid
CID 107754344
[3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754379
[2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid
CID 63659597
[2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid
CID 54971152
CID 157492366
CID 157492366
[4-(2-methylbutylsulfanylmethyl)phenyl]methanol
CID 103946497
3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760836
5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760822
1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone
CID 107752707
3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 107746310
3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226526

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid?
The IUPAC name of [2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid (CID 107754374) is [2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid.
What is the SMILES notation for [2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid?
The canonical SMILES for [2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid is CCC(C)CSCc1ccccc1B(O)O.
What is the InChIKey of [2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid?
The InChIKey is JXAHOBHQEORKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO2S/c1-3-10(2)8-16-9-11-6-4-5-7-12(11)13(14)15/h4-7,10,14-15H,3,8-9H2,1-2H3.
What are the key properties of [2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid?
[2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid has a molecular weight of 238.16 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid is sourced from PubChem (CID 107754374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).