sodium 2-cyclobutylethanesulfinate

C6H11NaO2S — CID 130906862

IUPACsodium 2-cyclobutylethanesulfinate
SMILESO=S([O-])CCC1CCC1.[Na+]
InChIInChI=1S/C6H12O2S.Na/c7-9(8)5-4-6-2-1-3-6;/h6H,1-5H2,(H,7,8);/q;+1/p-1
InChIKeyYAXYLZQJSIGVSE-UHFFFAOYSA-M
MW170.21 g/mol
LogP-1.94
Rot. Bonds3

About sodium 2-cyclobutylethanesulfinate

sodium 2-cyclobutylethanesulfinate (PubChem CID 130906862) has the molecular formula C6H11NaO2S and a molecular weight of 170.21 g/mol. Its IUPAC name is sodium 2-cyclobutylethanesulfinate.

Molecular Properties

Compound Namesodium 2-cyclobutylethanesulfinate
PubChem CID130906862
Molecular FormulaC6H11NaO2S
Molecular Weight170.21 g/mol
Exact Mass170.04
IUPAC Namesodium 2-cyclobutylethanesulfinate
SMILESO=S([O-])CCC1CCC1.[Na+]
InChIInChI=1S/C6H12O2S.Na/c7-9(8)5-4-6-2-1-3-6;/h6H,1-5H2,(H,7,8);/q;+1/p-1
InChIKeyYAXYLZQJSIGVSE-UHFFFAOYSA-M
XLogP-1.94
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 sodium 2-cyclobutylethanesulfinate?
The IUPAC name of sodium 2-cyclobutylethanesulfinate (CID 130906862) is sodium 2-cyclobutylethanesulfinate.
What is the SMILES notation for sodium 2-cyclobutylethanesulfinate?
The canonical SMILES for sodium 2-cyclobutylethanesulfinate is O=S([O-])CCC1CCC1.[Na+].
What is the InChIKey of sodium 2-cyclobutylethanesulfinate?
The InChIKey is YAXYLZQJSIGVSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O2S.Na/c7-9(8)5-4-6-2-1-3-6;/h6H,1-5H2,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 2-cyclobutylethanesulfinate?
sodium 2-cyclobutylethanesulfinate has a molecular weight of 170.21 g/mol, XLogP of -1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-cyclobutylethanesulfinate is sourced from PubChem (CID 130906862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).