nickel(2+);bis(pentoxymethanedithioate)

C12H22NiO2S4 — CID 14619578

IUPACnickel(2+);bis(pentoxymethanedithioate)
SMILESCCCCCOC(=S)[S-].CCCCCOC(=S)[S-].[Ni+2]
InChIInChI=1S/2C6H12OS2.Ni/c2*1-2-3-4-5-7-6(8)9;/h2*2-5H2,1H3,(H,8,9);/q;;+2/p-2
InChIKeySEBFZASNRWBOAW-UHFFFAOYSA-L
MW385.27 g/mol
LogP4.05
Rot. Bonds8

About nickel(2+);bis(pentoxymethanedithioate)

nickel(2+);bis(pentoxymethanedithioate) (PubChem CID 14619578) has the molecular formula C12H22NiO2S4 and a molecular weight of 385.27 g/mol. Its IUPAC name is nickel(2+);bis(pentoxymethanedithioate).

Molecular Properties

Compound Namenickel(2+);bis(pentoxymethanedithioate)
PubChem CID14619578
Molecular FormulaC12H22NiO2S4
Molecular Weight385.27 g/mol
Exact Mass383.99
IUPAC Namenickel(2+);bis(pentoxymethanedithioate)
SMILESCCCCCOC(=S)[S-].CCCCCOC(=S)[S-].[Ni+2]
InChIInChI=1S/2C6H12OS2.Ni/c2*1-2-3-4-5-7-6(8)9;/h2*2-5H2,1H3,(H,8,9);/q;;+2/p-2
InChIKeySEBFZASNRWBOAW-UHFFFAOYSA-L
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium pentoxymethanedithioate
CID 23679263
bis(butoxymethanedithioate);palladium(2+)
CID 141393221
potassium 2-hexoxyethoxymethanedithioate
CID 141427430
calcium bis(propoxymethanedithioate)
CID 88779396
O-tridecyl ethanethioate
CID 140979354
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
O-pentyl 2-iodoethanethioate
CID 151323830
O-dodecyl 2-hydroxypropanethioate
CID 88776030
O-heptadecyl pentanethioate
CID 139806129
antimony(3+);tris(octadecoxymethanethioate)
CID 173436522
CID 87972145
CID 87972145
O-dodecyl heptanethioate
CID 140990759

Frequently Asked Questions

What is the IUPAC name of nickel(2+);bis(pentoxymethanedithioate)?
The IUPAC name of nickel(2+);bis(pentoxymethanedithioate) (CID 14619578) is nickel(2+);bis(pentoxymethanedithioate).
What is the SMILES notation for nickel(2+);bis(pentoxymethanedithioate)?
The canonical SMILES for nickel(2+);bis(pentoxymethanedithioate) is CCCCCOC(=S)[S-].CCCCCOC(=S)[S-].[Ni+2].
What is the InChIKey of nickel(2+);bis(pentoxymethanedithioate)?
The InChIKey is SEBFZASNRWBOAW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H12OS2.Ni/c2*1-2-3-4-5-7-6(8)9;/h2*2-5H2,1H3,(H,8,9);/q;;+2/p-2.
What are the key properties of nickel(2+);bis(pentoxymethanedithioate)?
nickel(2+);bis(pentoxymethanedithioate) has a molecular weight of 385.27 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);bis(pentoxymethanedithioate) is sourced from PubChem (CID 14619578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).