butylazanium;sulfite

C8H24N2O3S — CID 15797020

IUPACbutylazanium;sulfite
SMILESCCCC[NH3+].CCCC[NH3+].O=S([O-])[O-]
InChIInChI=1S/2C4H11N.H2O3S/c2*1-2-3-4-5;1-4(2)3/h2*2-5H2,1H3;(H2,1,2,3)
InChIKeyZYVCTHXQXOLLAH-UHFFFAOYSA-N
MW228.36 g/mol
LogP-0.95
Rot. Bonds4

About butylazanium;sulfite

butylazanium;sulfite (PubChem CID 15797020) has the molecular formula C8H24N2O3S and a molecular weight of 228.36 g/mol. Its IUPAC name is butylazanium;sulfite.

Molecular Properties

Compound Namebutylazanium;sulfite
PubChem CID15797020
Molecular FormulaC8H24N2O3S
Molecular Weight228.36 g/mol
Exact Mass228.15
IUPAC Namebutylazanium;sulfite
SMILESCCCC[NH3+].CCCC[NH3+].O=S([O-])[O-]
InChIInChI=1S/2C4H11N.H2O3S/c2*1-2-3-4-5;1-4(2)3/h2*2-5H2,1H3;(H2,1,2,3)
InChIKeyZYVCTHXQXOLLAH-UHFFFAOYSA-N
XLogP-0.95
TPSA118.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butylazanium;sulfite?
The IUPAC name of butylazanium;sulfite (CID 15797020) is butylazanium;sulfite.
What is the SMILES notation for butylazanium;sulfite?
The canonical SMILES for butylazanium;sulfite is CCCC[NH3+].CCCC[NH3+].O=S([O-])[O-].
What is the InChIKey of butylazanium;sulfite?
The InChIKey is ZYVCTHXQXOLLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H11N.H2O3S/c2*1-2-3-4-5;1-4(2)3/h2*2-5H2,1H3;(H2,1,2,3).
What are the key properties of butylazanium;sulfite?
butylazanium;sulfite has a molecular weight of 228.36 g/mol, XLogP of -0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanium;sulfite is sourced from PubChem (CID 15797020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).