sodium 1-sulfanylethanesulfonate

C2H5NaO3S2 — CID 23690786

IUPACsodium 1-sulfanylethanesulfonate
SMILESCC(S)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H6O3S2.Na/c1-2(6)7(3,4)5;/h2,6H,1H3,(H,3,4,5);/q;+1/p-1
InChIKeyXCTFOFPZPRZOFV-UHFFFAOYSA-M
MW164.18 g/mol
LogP-3.19
Rot. Bonds1

About sodium 1-sulfanylethanesulfonate

sodium 1-sulfanylethanesulfonate (PubChem CID 23690786) has the molecular formula C2H5NaO3S2 and a molecular weight of 164.18 g/mol. Its IUPAC name is sodium 1-sulfanylethanesulfonate.

Molecular Properties

Compound Namesodium 1-sulfanylethanesulfonate
PubChem CID23690786
Molecular FormulaC2H5NaO3S2
Molecular Weight164.18 g/mol
Exact Mass163.96
IUPAC Namesodium 1-sulfanylethanesulfonate
SMILESCC(S)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H6O3S2.Na/c1-2(6)7(3,4)5;/h2,6H,1H3,(H,3,4,5);/q;+1/p-1
InChIKeyXCTFOFPZPRZOFV-UHFFFAOYSA-M
XLogP-3.19
TPSA57.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-3.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sodium 1-sulfanylethanesulfonate 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 sodium 1-sulfanylethanesulfonate?
The IUPAC name of sodium 1-sulfanylethanesulfonate (CID 23690786) is sodium 1-sulfanylethanesulfonate.
What is the SMILES notation for sodium 1-sulfanylethanesulfonate?
The canonical SMILES for sodium 1-sulfanylethanesulfonate is CC(S)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-sulfanylethanesulfonate?
The InChIKey is XCTFOFPZPRZOFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6O3S2.Na/c1-2(6)7(3,4)5;/h2,6H,1H3,(H,3,4,5);/q;+1/p-1.
What are the key properties of sodium 1-sulfanylethanesulfonate?
sodium 1-sulfanylethanesulfonate has a molecular weight of 164.18 g/mol, XLogP of -3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-sulfanylethanesulfonate is sourced from PubChem (CID 23690786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).