pyridin-3-ylmethyl sulfite

C6H6NO3S- — CID 56985021

IUPACpyridin-3-ylmethyl sulfite
SMILESO=S([O-])OCc1cccnc1
InChIInChI=1S/C6H7NO3S/c8-11(9)10-5-6-2-1-3-7-4-6/h1-4H,5H2,(H,8,9)/p-1
InChIKeyOANWGLIHFPNGKD-UHFFFAOYSA-M
MW172.19 g/mol
LogP0.39
Rot. Bonds3

About pyridin-3-ylmethyl sulfite

pyridin-3-ylmethyl sulfite (PubChem CID 56985021) has the molecular formula C6H6NO3S- and a molecular weight of 172.19 g/mol. Its IUPAC name is pyridin-3-ylmethyl sulfite.

Molecular Properties

Compound Namepyridin-3-ylmethyl sulfite
PubChem CID56985021
Molecular FormulaC6H6NO3S-
Molecular Weight172.19 g/mol
Exact Mass172.01
IUPAC Namepyridin-3-ylmethyl sulfite
SMILESO=S([O-])OCc1cccnc1
InChIInChI=1S/C6H7NO3S/c8-11(9)10-5-6-2-1-3-7-4-6/h1-4H,5H2,(H,8,9)/p-1
InChIKeyOANWGLIHFPNGKD-UHFFFAOYSA-M
XLogP0.39
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl-methylidene-(pyridin-3-ylmethoxy)-λ4-sulfane
CID 123636618
trimethyl(pyridin-3-ylmethoxy)silane
CID 11063032
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
3-[[2-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 102197893
pyridin-3-ylmethanesulfinyl chloride
CID 143860188
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
3-(phenoxymethyl)pyridine;hydrochloride
CID 157085776
2-(pyridin-3-ylmethoxy)pyrazine
CID 90915376
4-(pyridin-3-ylmethoxy)benzoate
CID 40981209
3-(1,1-difluoroethoxymethyl)pyridine
CID 90124962
lithium N,N-bis(pyridin-3-ylmethyl)sulfamate
CID 153347507
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl sulfite?
The IUPAC name of pyridin-3-ylmethyl sulfite (CID 56985021) is pyridin-3-ylmethyl sulfite.
What is the SMILES notation for pyridin-3-ylmethyl sulfite?
The canonical SMILES for pyridin-3-ylmethyl sulfite is O=S([O-])OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl sulfite?
The InChIKey is OANWGLIHFPNGKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO3S/c8-11(9)10-5-6-2-1-3-7-4-6/h1-4H,5H2,(H,8,9)/p-1.
What are the key properties of pyridin-3-ylmethyl sulfite?
pyridin-3-ylmethyl sulfite has a molecular weight of 172.19 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl sulfite is sourced from PubChem (CID 56985021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).