Sodium 2-Propenyl-thiosulfate

C3H6NaO3S2 — CID 139597483

IUPAC—
SMILESC=CCSS(=O)(=O)O.[Na]
InChIInChI=1S/C3H6O3S2.Na/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H,4,5,6);
InChIKeyVMVJHUQYGGBQDV-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.33
Rot. Bonds3

About Sodium 2-Propenyl-thiosulfate

Sodium 2-Propenyl-thiosulfate (PubChem CID 139597483) has the molecular formula C3H6NaO3S2 and a molecular weight of 177.20 g/mol.

Molecular Properties

Compound NameSodium 2-Propenyl-thiosulfate
PubChem CID139597483
Molecular FormulaC3H6NaO3S2
Molecular Weight177.20 g/mol
Exact Mass176.97
IUPAC Name—
SMILESC=CCSS(=O)(=O)O.[Na]
InChIInChI=1S/C3H6O3S2.Na/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H,4,5,6);
InChIKeyVMVJHUQYGGBQDV-UHFFFAOYSA-N
XLogP0.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Sodium 2-Propenyl-thiosulfate?
The IUPAC name of Sodium 2-Propenyl-thiosulfate (CID 139597483) is not available.
What is the SMILES notation for Sodium 2-Propenyl-thiosulfate?
The canonical SMILES for Sodium 2-Propenyl-thiosulfate is C=CCSS(=O)(=O)O.[Na].
What is the InChIKey of Sodium 2-Propenyl-thiosulfate?
The InChIKey is VMVJHUQYGGBQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3S2.Na/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H,4,5,6);.
What are the key properties of Sodium 2-Propenyl-thiosulfate?
Sodium 2-Propenyl-thiosulfate has a molecular weight of 177.20 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium 2-Propenyl-thiosulfate is sourced from PubChem (CID 139597483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).