2-(1-methylpyrrolidin-1-ium-1-yl)ethyl sulfite

C7H15NO3S — CID 89420062

IUPAC2-(1-methylpyrrolidin-1-ium-1-yl)ethyl sulfite
SMILESC[N+]1(CCOS(=O)[O-])CCCC1
InChIInChI=1S/C7H15NO3S/c1-8(4-2-3-5-8)6-7-11-12(9)10/h2-7H2,1H3
InChIKeyODBKSMJBZJTMOI-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.04
Rot. Bonds4

About 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl sulfite

2-(1-methylpyrrolidin-1-ium-1-yl)ethyl sulfite (PubChem CID 89420062) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl sulfite.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-1-ium-1-yl)ethyl sulfite
PubChem CID89420062
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name2-(1-methylpyrrolidin-1-ium-1-yl)ethyl sulfite
SMILESC[N+]1(CCOS(=O)[O-])CCCC1
InChIInChI=1S/C7H15NO3S/c1-8(4-2-3-5-8)6-7-11-12(9)10/h2-7H2,1H3
InChIKeyODBKSMJBZJTMOI-UHFFFAOYSA-N
XLogP0.04
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl sulfite?
The IUPAC name of 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl sulfite (CID 89420062) is 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl sulfite.
What is the SMILES notation for 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl sulfite?
The canonical SMILES for 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl sulfite is C[N+]1(CCOS(=O)[O-])CCCC1.
What is the InChIKey of 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl sulfite?
The InChIKey is ODBKSMJBZJTMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-8(4-2-3-5-8)6-7-11-12(9)10/h2-7H2,1H3.
What are the key properties of 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl sulfite?
2-(1-methylpyrrolidin-1-ium-1-yl)ethyl sulfite has a molecular weight of 193.27 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl sulfite is sourced from PubChem (CID 89420062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).