1-pyridin-3-ylethyl sulfite

C7H8NO3S- — CID 174501861

IUPAC1-pyridin-3-ylethyl sulfite
SMILESCC(OS(=O)[O-])c1cccnc1
InChIInChI=1S/C7H9NO3S/c1-6(11-12(9)10)7-3-2-4-8-5-7/h2-6H,1H3,(H,9,10)/p-1
InChIKeyFJGHKILVDVLGRS-UHFFFAOYSA-M
MW186.21 g/mol
LogP0.95
Rot. Bonds3

About 1-pyridin-3-ylethyl sulfite

1-pyridin-3-ylethyl sulfite (PubChem CID 174501861) has the molecular formula C7H8NO3S- and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-pyridin-3-ylethyl sulfite.

Molecular Properties

Compound Name1-pyridin-3-ylethyl sulfite
PubChem CID174501861
Molecular FormulaC7H8NO3S-
Molecular Weight186.21 g/mol
Exact Mass186.02
IUPAC Name1-pyridin-3-ylethyl sulfite
SMILESCC(OS(=O)[O-])c1cccnc1
InChIInChI=1S/C7H9NO3S/c1-6(11-12(9)10)7-3-2-4-8-5-7/h2-6H,1H3,(H,9,10)/p-1
InChIKeyFJGHKILVDVLGRS-UHFFFAOYSA-M
XLogP0.95
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.95
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

3-[(1S)-1-propan-2-yloxyethyl]pyridine
CID 134380003
1-pyridin-3-ylethyl trifluoromethanesulfonate
CID 102621653
2-methyl-N-[(1S)-1-pyridin-3-ylethyl]propane-2-sulfinamide
CID 102512778
2-methyl-N-[(1R)-1-pyridin-3-ylethyl]propane-2-sulfinamide
CID 102512780
3-pyridin-3-ylbutanal
CID 12727117
3-[(1R)-1-phenylethyl]pyridine
CID 13287121
3-[(1S)-1-chloroethyl]pyridine;hydrochloride
CID 171991541
ethane;methane;3-propan-2-ylpyridine;sulfane
CID 159647027
(1R)-1-pyridin-3-ylethanamine;hydrochloride
CID 53487230
(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 95426489
3-(1-pyridin-3-ylethoxy)benzaldehyde
CID 82037066
3-(1-pyridin-3-ylethoxy)aniline
CID 82036967

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-ylethyl sulfite?
The IUPAC name of 1-pyridin-3-ylethyl sulfite (CID 174501861) is 1-pyridin-3-ylethyl sulfite.
What is the SMILES notation for 1-pyridin-3-ylethyl sulfite?
The canonical SMILES for 1-pyridin-3-ylethyl sulfite is CC(OS(=O)[O-])c1cccnc1.
What is the InChIKey of 1-pyridin-3-ylethyl sulfite?
The InChIKey is FJGHKILVDVLGRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO3S/c1-6(11-12(9)10)7-3-2-4-8-5-7/h2-6H,1H3,(H,9,10)/p-1.
What are the key properties of 1-pyridin-3-ylethyl sulfite?
1-pyridin-3-ylethyl sulfite has a molecular weight of 186.21 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-ylethyl sulfite is sourced from PubChem (CID 174501861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).