phenylsulfanylmethylboronic acid

C7H9BO2S — CID 12841186

IUPACphenylsulfanylmethylboronic acid
SMILESOB(O)CSc1ccccc1
InChIInChI=1S/C7H9BO2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5,9-10H,6H2
InChIKeyBBSBLQCNOLCFLU-UHFFFAOYSA-N
MW168.03 g/mol
LogP0.79
Rot. Bonds3

About phenylsulfanylmethylboronic acid

phenylsulfanylmethylboronic acid (PubChem CID 12841186) has the molecular formula C7H9BO2S and a molecular weight of 168.03 g/mol. Its IUPAC name is phenylsulfanylmethylboronic acid.

Molecular Properties

Compound Namephenylsulfanylmethylboronic acid
PubChem CID12841186
Molecular FormulaC7H9BO2S
Molecular Weight168.03 g/mol
Exact Mass168.04
IUPAC Namephenylsulfanylmethylboronic acid
SMILESOB(O)CSc1ccccc1
InChIInChI=1S/C7H9BO2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5,9-10H,6H2
InChIKeyBBSBLQCNOLCFLU-UHFFFAOYSA-N
XLogP0.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.03
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze phenylsulfanylmethylboronic 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

2-(phenylsulfanylmethyl)guanidine
CID 54067795
ethane;phenylsulfanylmethylsulfanylbenzene
CID 158144370
tetrakis(phenylsulfanylmethyl)germane
CID 102160628
ethylsulfanylbenzene;dihydrochloride
CID 18353835
1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene
CID 71359429
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
3-phenylsulfanylpropylazanium chloride
CID 70560097
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
CID 50933104
CID 50933104
potassium 2-phenylsulfanylacetate
CID 23690750
CID 162412032
CID 162412032

Frequently Asked Questions

What is the IUPAC name of phenylsulfanylmethylboronic acid?
The IUPAC name of phenylsulfanylmethylboronic acid (CID 12841186) is phenylsulfanylmethylboronic acid.
What is the SMILES notation for phenylsulfanylmethylboronic acid?
The canonical SMILES for phenylsulfanylmethylboronic acid is OB(O)CSc1ccccc1.
What is the InChIKey of phenylsulfanylmethylboronic acid?
The InChIKey is BBSBLQCNOLCFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BO2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5,9-10H,6H2.
What are the key properties of phenylsulfanylmethylboronic acid?
phenylsulfanylmethylboronic acid has a molecular weight of 168.03 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanylmethylboronic acid is sourced from PubChem (CID 12841186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).