[2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid

C10H15BO4S2 — CID 63659597

IUPAC[2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid
SMILESCS(=O)(=O)CCSCc1ccccc1B(O)O
InChIInChI=1S/C10H15BO4S2/c1-17(14,15)7-6-16-8-9-4-2-3-5-10(9)11(12)13/h2-5,12-13H,6-8H2,1H3
InChIKeyJVBFKJNLUNDNBM-UHFFFAOYSA-N
MW274.17 g/mol
LogP-0.36
Rot. Bonds6

About [2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid

[2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid (PubChem CID 63659597) has the molecular formula C10H15BO4S2 and a molecular weight of 274.17 g/mol. Its IUPAC name is [2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid
PubChem CID63659597
Molecular FormulaC10H15BO4S2
Molecular Weight274.17 g/mol
Exact Mass274.05
IUPAC Name[2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid
SMILESCS(=O)(=O)CCSCc1ccccc1B(O)O
InChIInChI=1S/C10H15BO4S2/c1-17(14,15)7-6-16-8-9-4-2-3-5-10(9)11(12)13/h2-5,12-13H,6-8H2,1H3
InChIKeyJVBFKJNLUNDNBM-UHFFFAOYSA-N
XLogP-0.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(pentylsulfanylmethyl)phenyl]boronic acid
CID 107754344
[2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754374
2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine
CID 106994829
4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid
CID 60657009
CID 157492366
CID 157492366
4-chloro-2-(2-methylsulfonylethylsulfanylmethyl)aniline
CID 79582439
[3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine
CID 63659581
methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate
CID 102765821
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119956122
[2-(aminomethyl)phenyl]boronic acid;hydrochloride
CID 46738919
2-(3-methylsulfonylpropylsulfanylmethyl)furan
CID 71930272
CID 89227224
CID 89227224

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid?
The IUPAC name of [2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid (CID 63659597) is [2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid.
What is the SMILES notation for [2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid?
The canonical SMILES for [2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid is CS(=O)(=O)CCSCc1ccccc1B(O)O.
What is the InChIKey of [2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid?
The InChIKey is JVBFKJNLUNDNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BO4S2/c1-17(14,15)7-6-16-8-9-4-2-3-5-10(9)11(12)13/h2-5,12-13H,6-8H2,1H3.
What are the key properties of [2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid?
[2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid has a molecular weight of 274.17 g/mol, XLogP of -0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid is sourced from PubChem (CID 63659597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).