[diethyl(sulfinato)azaniumyl]ethane

C6H15NO2S — CID 58590846

IUPAC[diethyl(sulfinato)azaniumyl]ethane
SMILESCC[N+](CC)(CC)S(=O)[O-]
InChIInChI=1S/C6H15NO2S/c1-4-7(5-2,6-3)10(8)9/h4-6H2,1-3H3
InChIKeyYHEAPHDEQFNNLA-UHFFFAOYSA-N
MW165.26 g/mol
LogP0.66
Rot. Bonds4

About [diethyl(sulfinato)azaniumyl]ethane

[diethyl(sulfinato)azaniumyl]ethane (PubChem CID 58590846) has the molecular formula C6H15NO2S and a molecular weight of 165.26 g/mol. Its IUPAC name is [diethyl(sulfinato)azaniumyl]ethane.

Molecular Properties

Compound Name[diethyl(sulfinato)azaniumyl]ethane
PubChem CID58590846
Molecular FormulaC6H15NO2S
Molecular Weight165.26 g/mol
Exact Mass165.08
IUPAC Name[diethyl(sulfinato)azaniumyl]ethane
SMILESCC[N+](CC)(CC)S(=O)[O-]
InChIInChI=1S/C6H15NO2S/c1-4-7(5-2,6-3)10(8)9/h4-6H2,1-3H3
InChIKeyYHEAPHDEQFNNLA-UHFFFAOYSA-N
XLogP0.66
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [diethyl(sulfinato)azaniumyl]ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [diethyl(sulfinato)azaniumyl]ethane?
The IUPAC name of [diethyl(sulfinato)azaniumyl]ethane (CID 58590846) is [diethyl(sulfinato)azaniumyl]ethane.
What is the SMILES notation for [diethyl(sulfinato)azaniumyl]ethane?
The canonical SMILES for [diethyl(sulfinato)azaniumyl]ethane is CC[N+](CC)(CC)S(=O)[O-].
What is the InChIKey of [diethyl(sulfinato)azaniumyl]ethane?
The InChIKey is YHEAPHDEQFNNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2S/c1-4-7(5-2,6-3)10(8)9/h4-6H2,1-3H3.
What are the key properties of [diethyl(sulfinato)azaniumyl]ethane?
[diethyl(sulfinato)azaniumyl]ethane has a molecular weight of 165.26 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [diethyl(sulfinato)azaniumyl]ethane is sourced from PubChem (CID 58590846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).