zinc bis(1,1-bis(sulfanyl)propane-1-sulfonate)

C6H14O6S6Zn — CID 174835793

IUPACzinc bis(1,1-bis(sulfanyl)propane-1-sulfonate)
SMILESCCC(S)(S)S(=O)(=O)[O-].CCC(S)(S)S(=O)(=O)[O-].[Zn+2]
InChIInChI=1S/2C3H8O3S3.Zn/c2*1-2-3(7,8)9(4,5)6;/h2*7-8H,2H2,1H3,(H,4,5,6);/q;;+2/p-2
InChIKeyZUAIQABVHOHUNQ-UHFFFAOYSA-L
MW439.96 g/mol
LogP0.91
Rot. Bonds4

About zinc bis(1,1-bis(sulfanyl)propane-1-sulfonate)

zinc bis(1,1-bis(sulfanyl)propane-1-sulfonate) (PubChem CID 174835793) has the molecular formula C6H14O6S6Zn and a molecular weight of 439.96 g/mol. Its IUPAC name is zinc bis(1,1-bis(sulfanyl)propane-1-sulfonate).

Molecular Properties

Compound Namezinc bis(1,1-bis(sulfanyl)propane-1-sulfonate)
PubChem CID174835793
Molecular FormulaC6H14O6S6Zn
Molecular Weight439.96 g/mol
Exact Mass437.84
IUPAC Namezinc bis(1,1-bis(sulfanyl)propane-1-sulfonate)
SMILESCCC(S)(S)S(=O)(=O)[O-].CCC(S)(S)S(=O)(=O)[O-].[Zn+2]
InChIInChI=1S/2C3H8O3S3.Zn/c2*1-2-3(7,8)9(4,5)6;/h2*7-8H,2H2,1H3,(H,4,5,6);/q;;+2/p-2
InChIKeyZUAIQABVHOHUNQ-UHFFFAOYSA-L
XLogP0.91
TPSA114.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.96
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc bis(1,1-bis(sulfanyl)propane-1-sulfonate)?
The IUPAC name of zinc bis(1,1-bis(sulfanyl)propane-1-sulfonate) (CID 174835793) is zinc bis(1,1-bis(sulfanyl)propane-1-sulfonate).
What is the SMILES notation for zinc bis(1,1-bis(sulfanyl)propane-1-sulfonate)?
The canonical SMILES for zinc bis(1,1-bis(sulfanyl)propane-1-sulfonate) is CCC(S)(S)S(=O)(=O)[O-].CCC(S)(S)S(=O)(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(1,1-bis(sulfanyl)propane-1-sulfonate)?
The InChIKey is ZUAIQABVHOHUNQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H8O3S3.Zn/c2*1-2-3(7,8)9(4,5)6;/h2*7-8H,2H2,1H3,(H,4,5,6);/q;;+2/p-2.
What are the key properties of zinc bis(1,1-bis(sulfanyl)propane-1-sulfonate)?
zinc bis(1,1-bis(sulfanyl)propane-1-sulfonate) has a molecular weight of 439.96 g/mol, XLogP of 0.91, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(1,1-bis(sulfanyl)propane-1-sulfonate) is sourced from PubChem (CID 174835793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).