iron(2+);bis(propan-2-yloxymethanedithioate)

C8H14FeO2S4 — CID 87139851

IUPACiron(2+);bis(propan-2-yloxymethanedithioate)
SMILESCC(C)OC(=S)[S-].CC(C)OC(=S)[S-].[Fe+2]
InChIInChI=1S/2C4H8OS2.Fe/c2*1-3(2)5-4(6)7;/h2*3H,1-2H3,(H,6,7);/q;;+2/p-2
InChIKeyWDGQEUZDRGGEJA-UHFFFAOYSA-L
MW326.31 g/mol
LogP2.48
Rot. Bonds2

About iron(2+);bis(propan-2-yloxymethanedithioate)

iron(2+);bis(propan-2-yloxymethanedithioate) (PubChem CID 87139851) has the molecular formula C8H14FeO2S4 and a molecular weight of 326.31 g/mol. Its IUPAC name is iron(2+);bis(propan-2-yloxymethanedithioate).

Molecular Properties

Compound Nameiron(2+);bis(propan-2-yloxymethanedithioate)
PubChem CID87139851
Molecular FormulaC8H14FeO2S4
Molecular Weight326.31 g/mol
Exact Mass325.92
IUPAC Nameiron(2+);bis(propan-2-yloxymethanedithioate)
SMILESCC(C)OC(=S)[S-].CC(C)OC(=S)[S-].[Fe+2]
InChIInChI=1S/2C4H8OS2.Fe/c2*1-3(2)5-4(6)7;/h2*3H,1-2H3,(H,6,7);/q;;+2/p-2
InChIKeyWDGQEUZDRGGEJA-UHFFFAOYSA-L
XLogP2.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

potassium pentan-2-yloxymethanedithioate
CID 23706060
2-methylpropanedithioate
CID 19087069
sodium;azane;hydride;propan-2-yloxymethanedithioic acid
CID 174488756
copper bis(methoxymethanedithioate)
CID 88839532
sodium methoxymethanedithioate
CID 23681518
sodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate
CID 174932410
O-propan-2-yl 4-methylpentanethioate
CID 158822646
carbonic acid;ethene;propan-2-yl hydrogen carbonate
CID 175300658
copper bis(3-methylbutoxymethanedithioate)
CID 141361736
O-(2-hydroxypropanethioyl) 2-hydroxypropanethioate
CID 87785980
O-(1-aminoethyl) 2-hydroxypropanethioate
CID 87565384
propan-2-yl (2S,3S)-2-amino-3-hydroxybutanoate
CID 93251792

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(propan-2-yloxymethanedithioate)?
The IUPAC name of iron(2+);bis(propan-2-yloxymethanedithioate) (CID 87139851) is iron(2+);bis(propan-2-yloxymethanedithioate).
What is the SMILES notation for iron(2+);bis(propan-2-yloxymethanedithioate)?
The canonical SMILES for iron(2+);bis(propan-2-yloxymethanedithioate) is CC(C)OC(=S)[S-].CC(C)OC(=S)[S-].[Fe+2].
What is the InChIKey of iron(2+);bis(propan-2-yloxymethanedithioate)?
The InChIKey is WDGQEUZDRGGEJA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H8OS2.Fe/c2*1-3(2)5-4(6)7;/h2*3H,1-2H3,(H,6,7);/q;;+2/p-2.
What are the key properties of iron(2+);bis(propan-2-yloxymethanedithioate)?
iron(2+);bis(propan-2-yloxymethanedithioate) has a molecular weight of 326.31 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(propan-2-yloxymethanedithioate) is sourced from PubChem (CID 87139851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).