[2,3-bis(benzylsulfanyl)phenyl]boronic acid

C20H19BO2S2 — CID 90046129

IUPAC[2,3-bis(benzylsulfanyl)phenyl]boronic acid
SMILESOB(O)c1cccc(SCc2ccccc2)c1SCc1ccccc1
InChIInChI=1S/C20H19BO2S2/c22-21(23)18-12-7-13-19(24-14-16-8-3-1-4-9-16)20(18)25-15-17-10-5-2-6-11-17/h1-13,22-23H,14-15H2
InChIKeyYHKQHBXMASCFRM-UHFFFAOYSA-N
MW366.32 g/mol
LogP3.95
Rot. Bonds7

About [2,3-bis(benzylsulfanyl)phenyl]boronic acid

[2,3-bis(benzylsulfanyl)phenyl]boronic acid (PubChem CID 90046129) has the molecular formula C20H19BO2S2 and a molecular weight of 366.32 g/mol. Its IUPAC name is [2,3-bis(benzylsulfanyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2,3-bis(benzylsulfanyl)phenyl]boronic acid
PubChem CID90046129
Molecular FormulaC20H19BO2S2
Molecular Weight366.32 g/mol
Exact Mass366.09
IUPAC Name[2,3-bis(benzylsulfanyl)phenyl]boronic acid
SMILESOB(O)c1cccc(SCc2ccccc2)c1SCc1ccccc1
InChIInChI=1S/C20H19BO2S2/c22-21(23)18-12-7-13-19(24-14-16-8-3-1-4-9-16)20(18)25-15-17-10-5-2-6-11-17/h1-13,22-23H,14-15H2
InChIKeyYHKQHBXMASCFRM-UHFFFAOYSA-N
XLogP3.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [2,3-bis(benzylsulfanyl)phenyl]boronic acid?
The IUPAC name of [2,3-bis(benzylsulfanyl)phenyl]boronic acid (CID 90046129) is [2,3-bis(benzylsulfanyl)phenyl]boronic acid.
What is the SMILES notation for [2,3-bis(benzylsulfanyl)phenyl]boronic acid?
The canonical SMILES for [2,3-bis(benzylsulfanyl)phenyl]boronic acid is OB(O)c1cccc(SCc2ccccc2)c1SCc1ccccc1.
What is the InChIKey of [2,3-bis(benzylsulfanyl)phenyl]boronic acid?
The InChIKey is YHKQHBXMASCFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BO2S2/c22-21(23)18-12-7-13-19(24-14-16-8-3-1-4-9-16)20(18)25-15-17-10-5-2-6-11-17/h1-13,22-23H,14-15H2.
What are the key properties of [2,3-bis(benzylsulfanyl)phenyl]boronic acid?
[2,3-bis(benzylsulfanyl)phenyl]boronic acid has a molecular weight of 366.32 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(benzylsulfanyl)phenyl]boronic acid is sourced from PubChem (CID 90046129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).