pyridin-2-ylmethanesulfinate

C6H6NO2S- — CID 57191587

IUPACpyridin-2-ylmethanesulfinate
SMILESO=S([O-])Cc1ccccn1
InChIInChI=1S/C6H7NO2S/c8-10(9)5-6-3-1-2-4-7-6/h1-4H,5H2,(H,8,9)/p-1
InChIKeyLJJORSHOEUPQBU-UHFFFAOYSA-M
MW156.19 g/mol
LogP0.46
Rot. Bonds2

About pyridin-2-ylmethanesulfinate

pyridin-2-ylmethanesulfinate (PubChem CID 57191587) has the molecular formula C6H6NO2S- and a molecular weight of 156.19 g/mol. Its IUPAC name is pyridin-2-ylmethanesulfinate.

Molecular Properties

Compound Namepyridin-2-ylmethanesulfinate
PubChem CID57191587
Molecular FormulaC6H6NO2S-
Molecular Weight156.19 g/mol
Exact Mass156.01
IUPAC Namepyridin-2-ylmethanesulfinate
SMILESO=S([O-])Cc1ccccn1
InChIInChI=1S/C6H7NO2S/c8-10(9)5-6-3-1-2-4-7-6/h1-4H,5H2,(H,8,9)/p-1
InChIKeyLJJORSHOEUPQBU-UHFFFAOYSA-M
XLogP0.46
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenyl)sulfinylmethyl]pyridine
CID 14545769
2-(thiophen-2-ylsulfinylmethyl)pyridine
CID 56639480
2-(pyridin-2-ylmethylsulfinyl)propanoic acid
CID 60982235
2-ethylpyridine;sulfurous acid
CID 174743952
2-[2-[(S)-methylsulfinyl]ethyl]pyridine
CID 97301952
oxido(pyridin-2-ylmethyl)azanium
CID 87207811
1-(pyridin-2-ylmethylsulfinyl)benzimidazole
CID 22479289
4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline
CID 81201349
2-pyridin-2-ylethyl hydrogen sulfite
CID 57284965
2-[2-(sulfinoamino)ethyl]pyridine
CID 68546056
ethane;2-ethylpyridine
CID 91102000
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethanesulfinate?
The IUPAC name of pyridin-2-ylmethanesulfinate (CID 57191587) is pyridin-2-ylmethanesulfinate.
What is the SMILES notation for pyridin-2-ylmethanesulfinate?
The canonical SMILES for pyridin-2-ylmethanesulfinate is O=S([O-])Cc1ccccn1.
What is the InChIKey of pyridin-2-ylmethanesulfinate?
The InChIKey is LJJORSHOEUPQBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO2S/c8-10(9)5-6-3-1-2-4-7-6/h1-4H,5H2,(H,8,9)/p-1.
What are the key properties of pyridin-2-ylmethanesulfinate?
pyridin-2-ylmethanesulfinate has a molecular weight of 156.19 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethanesulfinate is sourced from PubChem (CID 57191587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).