(4-cyclohexylsulfanylphenyl)boronic acid

C12H17BO2S — CID 23005413

IUPAC(4-cyclohexylsulfanylphenyl)boronic acid
SMILESOB(O)c1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C12H17BO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h6-9,11,14-15H,1-5H2
InChIKeyABHRFZSOTGVWFL-UHFFFAOYSA-N
MW236.15 g/mol
LogP1.79
Rot. Bonds3

About (4-cyclohexylsulfanylphenyl)boronic acid

(4-cyclohexylsulfanylphenyl)boronic acid (PubChem CID 23005413) has the molecular formula C12H17BO2S and a molecular weight of 236.15 g/mol. Its IUPAC name is (4-cyclohexylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(4-cyclohexylsulfanylphenyl)boronic acid
PubChem CID23005413
Molecular FormulaC12H17BO2S
Molecular Weight236.15 g/mol
Exact Mass236.10
IUPAC Name(4-cyclohexylsulfanylphenyl)boronic acid
SMILESOB(O)c1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C12H17BO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h6-9,11,14-15H,1-5H2
InChIKeyABHRFZSOTGVWFL-UHFFFAOYSA-N
XLogP1.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclohexylsulfanylphenyl)boronic acid?
The IUPAC name of (4-cyclohexylsulfanylphenyl)boronic acid (CID 23005413) is (4-cyclohexylsulfanylphenyl)boronic acid.
What is the SMILES notation for (4-cyclohexylsulfanylphenyl)boronic acid?
The canonical SMILES for (4-cyclohexylsulfanylphenyl)boronic acid is OB(O)c1ccc(SC2CCCCC2)cc1.
What is the InChIKey of (4-cyclohexylsulfanylphenyl)boronic acid?
The InChIKey is ABHRFZSOTGVWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h6-9,11,14-15H,1-5H2.
What are the key properties of (4-cyclohexylsulfanylphenyl)boronic acid?
(4-cyclohexylsulfanylphenyl)boronic acid has a molecular weight of 236.15 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylsulfanylphenyl)boronic acid is sourced from PubChem (CID 23005413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).