[4-[(2-chlorophenyl)sulfanylmethyl]phenyl]boronic acid

C13H12BClO2S — CID 54968884

IUPAC[4-[(2-chlorophenyl)sulfanylmethyl]phenyl]boronic acid
SMILESOB(O)c1ccc(CSc2ccccc2Cl)cc1
InChIInChI=1S/C13H12BClO2S/c15-12-3-1-2-4-13(12)18-9-10-5-7-11(8-6-10)14(16)17/h1-8,16-17H,9H2
InChIKeyVFSBTSKXQQVBEO-UHFFFAOYSA-N
MW278.57 g/mol
LogP2.31
Rot. Bonds4

About [4-[(2-chlorophenyl)sulfanylmethyl]phenyl]boronic acid

[4-[(2-chlorophenyl)sulfanylmethyl]phenyl]boronic acid (PubChem CID 54968884) has the molecular formula C13H12BClO2S and a molecular weight of 278.57 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)sulfanylmethyl]phenyl]boronic acid
PubChem CID54968884
Molecular FormulaC13H12BClO2S
Molecular Weight278.57 g/mol
Exact Mass278.03
IUPAC Name[4-[(2-chlorophenyl)sulfanylmethyl]phenyl]boronic acid
SMILESOB(O)c1ccc(CSc2ccccc2Cl)cc1
InChIInChI=1S/C13H12BClO2S/c15-12-3-1-2-4-13(12)18-9-10-5-7-11(8-6-10)14(16)17/h1-8,16-17H,9H2
InChIKeyVFSBTSKXQQVBEO-UHFFFAOYSA-N
XLogP2.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.57
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[(2-chlorophenyl)sulfanylmethyl]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

Related Compounds

4-[(2-chlorophenyl)sulfanylmethyl]benzamide
CID 27312045
[4-(pyridin-2-ylsulfanylmethyl)phenyl]boronic acid
CID 54969034
[2,3-bis(benzylsulfanyl)phenyl]boronic acid
CID 90046129
6-(2-chlorophenyl)sulfanylhexan-1-ol
CID 103736267
1-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol
CID 114792411
1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene
CID 166081755
4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 22687747
3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid
CID 76996052
N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine
CID 55238285
4-[3-(2-chlorophenyl)sulfanyl-2-hydroxypropyl]phenol
CID 66154688
1-(4-chlorophenyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
CID 66140332
1,2-dichloro-4-[[2-(chloromethyl)phenyl]sulfanylmethyl]benzene
CID 12507907

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [4-[(2-chlorophenyl)sulfanylmethyl]phenyl]boronic acid (CID 54968884) is [4-[(2-chlorophenyl)sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(2-chlorophenyl)sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [4-[(2-chlorophenyl)sulfanylmethyl]phenyl]boronic acid is OB(O)c1ccc(CSc2ccccc2Cl)cc1.
What is the InChIKey of [4-[(2-chlorophenyl)sulfanylmethyl]phenyl]boronic acid?
The InChIKey is VFSBTSKXQQVBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BClO2S/c15-12-3-1-2-4-13(12)18-9-10-5-7-11(8-6-10)14(16)17/h1-8,16-17H,9H2.
What are the key properties of [4-[(2-chlorophenyl)sulfanylmethyl]phenyl]boronic acid?
[4-[(2-chlorophenyl)sulfanylmethyl]phenyl]boronic acid has a molecular weight of 278.57 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 54968884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).