3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc

C3H8O3S3Zn — CID 174835791

IUPAC3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc
SMILESO=S(=O)(O)CCC(S)S.[Zn]
InChIInChI=1S/C3H8O3S3.Zn/c4-9(5,6)2-1-3(7)8;/h3,7-8H,1-2H2,(H,4,5,6);
InChIKeyZAMHITOUIKFPKO-UHFFFAOYSA-N
MW253.69 g/mol
LogP0.45
Rot. Bonds3

About 3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc

3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc (PubChem CID 174835791) has the molecular formula C3H8O3S3Zn and a molecular weight of 253.69 g/mol. Its IUPAC name is 3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc.

Molecular Properties

Compound Name3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc
PubChem CID174835791
Molecular FormulaC3H8O3S3Zn
Molecular Weight253.69 g/mol
Exact Mass251.89
IUPAC Name3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc
SMILESO=S(=O)(O)CCC(S)S.[Zn]
InChIInChI=1S/C3H8O3S3.Zn/c4-9(5,6)2-1-3(7)8;/h3,7-8H,1-2H2,(H,4,5,6);
InChIKeyZAMHITOUIKFPKO-UHFFFAOYSA-N
XLogP0.45
TPSA54.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

pentane-1,3,5-trisulfonic acid
CID 89390936
3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid
CID 123248968
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate
CID 175397530
bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid)
CID 173463882
ethane-1,2-disulfonic acid;methane
CID 161397392
3,5-dihydroxypentane-1-sulfonic acid
CID 122552680
CID 87787087
CID 87787087
2-methylbutane-1,4-disulfonic acid
CID 23460781
3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid
CID 87151514
lithium;hydride;2-hydroxyethanesulfonic acid
CID 173041120
2-hydroxyethanesulfonic acid;silver
CID 87209091

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc?
The IUPAC name of 3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc (CID 174835791) is 3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc.
What is the SMILES notation for 3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc?
The canonical SMILES for 3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc is O=S(=O)(O)CCC(S)S.[Zn].
What is the InChIKey of 3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc?
The InChIKey is ZAMHITOUIKFPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S3.Zn/c4-9(5,6)2-1-3(7)8;/h3,7-8H,1-2H2,(H,4,5,6);.
What are the key properties of 3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc?
3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc has a molecular weight of 253.69 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc is sourced from PubChem (CID 174835791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).