[2-(pentylsulfanylmethyl)phenyl]boronic acid

C12H19BO2S — CID 107754344

IUPAC[2-(pentylsulfanylmethyl)phenyl]boronic acid
SMILESCCCCCSCc1ccccc1B(O)O
InChIInChI=1S/C12H19BO2S/c1-2-3-6-9-16-10-11-7-4-5-8-12(11)13(14)15/h4-5,7-8,14-15H,2-3,6,9-10H2,1H3
InChIKeyPSJQGWKWPFOQNU-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.79
Rot. Bonds7

About [2-(pentylsulfanylmethyl)phenyl]boronic acid

[2-(pentylsulfanylmethyl)phenyl]boronic acid (PubChem CID 107754344) has the molecular formula C12H19BO2S and a molecular weight of 238.16 g/mol. Its IUPAC name is [2-(pentylsulfanylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(pentylsulfanylmethyl)phenyl]boronic acid
PubChem CID107754344
Molecular FormulaC12H19BO2S
Molecular Weight238.16 g/mol
Exact Mass238.12
IUPAC Name[2-(pentylsulfanylmethyl)phenyl]boronic acid
SMILESCCCCCSCc1ccccc1B(O)O
InChIInChI=1S/C12H19BO2S/c1-2-3-6-9-16-10-11-7-4-5-8-12(11)13(14)15/h4-5,7-8,14-15H,2-3,6,9-10H2,1H3
InChIKeyPSJQGWKWPFOQNU-UHFFFAOYSA-N
XLogP1.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(pentylsulfanylmethyl)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(pentylsulfanylmethyl)phenyl]boronic acid?
The IUPAC name of [2-(pentylsulfanylmethyl)phenyl]boronic acid (CID 107754344) is [2-(pentylsulfanylmethyl)phenyl]boronic acid.
What is the SMILES notation for [2-(pentylsulfanylmethyl)phenyl]boronic acid?
The canonical SMILES for [2-(pentylsulfanylmethyl)phenyl]boronic acid is CCCCCSCc1ccccc1B(O)O.
What is the InChIKey of [2-(pentylsulfanylmethyl)phenyl]boronic acid?
The InChIKey is PSJQGWKWPFOQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO2S/c1-2-3-6-9-16-10-11-7-4-5-8-12(11)13(14)15/h4-5,7-8,14-15H,2-3,6,9-10H2,1H3.
What are the key properties of [2-(pentylsulfanylmethyl)phenyl]boronic acid?
[2-(pentylsulfanylmethyl)phenyl]boronic acid has a molecular weight of 238.16 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pentylsulfanylmethyl)phenyl]boronic acid is sourced from PubChem (CID 107754344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).