pyridin-2-ylsulfanylmethylboronic acid

C6H8BNO2S — CID 53216397

IUPACpyridin-2-ylsulfanylmethylboronic acid
SMILESOB(O)CSc1ccccn1
InChIInChI=1S/C6H8BNO2S/c9-7(10)5-11-6-3-1-2-4-8-6/h1-4,9-10H,5H2
InChIKeyOKUYWXLMCREJLK-UHFFFAOYSA-N
MW169.01 g/mol
LogP0.19
Rot. Bonds3

About pyridin-2-ylsulfanylmethylboronic acid

pyridin-2-ylsulfanylmethylboronic acid (PubChem CID 53216397) has the molecular formula C6H8BNO2S and a molecular weight of 169.01 g/mol. Its IUPAC name is pyridin-2-ylsulfanylmethylboronic acid.

Molecular Properties

Compound Namepyridin-2-ylsulfanylmethylboronic acid
PubChem CID53216397
Molecular FormulaC6H8BNO2S
Molecular Weight169.01 g/mol
Exact Mass169.04
IUPAC Namepyridin-2-ylsulfanylmethylboronic acid
SMILESOB(O)CSc1ccccn1
InChIInChI=1S/C6H8BNO2S/c9-7(10)5-11-6-3-1-2-4-8-6/h1-4,9-10H,5H2
InChIKeyOKUYWXLMCREJLK-UHFFFAOYSA-N
XLogP0.19
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.01
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(pyridin-2-ylsulfanylmethyl)phenyl]boronic acid
CID 54969034
2-hydroxysulfanylpyridine
CID 12046445
2-pyridin-2-ylsulfanylethylcarbamic acid
CID 22357478
(2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol
CID 69497472
2-(2,2-dimethylpropylsulfanyl)pyridine
CID 20674343
N-ethyl-2-pyridin-2-ylsulfanylethanamine
CID 53211548
2-[[2,4,6-trimethyl-3,5-bis(pyridin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine
CID 11329310
2-(pyridin-2-yldisulfanyl)pyridine;tin(4+);tetrachloride
CID 21452483
2-[3-(3-pyridin-2-ylsulfanylpropoxy)propylsulfanyl]pyridine
CID 142063341
N-(pyridin-2-ylsulfanylmethyl)aniline
CID 154453727
N-ethyl-N-(pyridin-2-ylsulfanylmethyl)ethanamine
CID 12657317
2-but-3-enylsulfanylpyridine
CID 15727474

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylsulfanylmethylboronic acid?
The IUPAC name of pyridin-2-ylsulfanylmethylboronic acid (CID 53216397) is pyridin-2-ylsulfanylmethylboronic acid.
What is the SMILES notation for pyridin-2-ylsulfanylmethylboronic acid?
The canonical SMILES for pyridin-2-ylsulfanylmethylboronic acid is OB(O)CSc1ccccn1.
What is the InChIKey of pyridin-2-ylsulfanylmethylboronic acid?
The InChIKey is OKUYWXLMCREJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BNO2S/c9-7(10)5-11-6-3-1-2-4-8-6/h1-4,9-10H,5H2.
What are the key properties of pyridin-2-ylsulfanylmethylboronic acid?
pyridin-2-ylsulfanylmethylboronic acid has a molecular weight of 169.01 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylsulfanylmethylboronic acid is sourced from PubChem (CID 53216397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).