bis(2-methylhexanethioate);nickel(2+)

C14H26NiO2S2 — CID 21499168

IUPACbis(2-methylhexanethioate);nickel(2+)
SMILESCCCCC(C)C(=O)[S-].CCCCC(C)C(=O)[S-].[Ni+2]
InChIInChI=1S/2C7H14OS.Ni/c2*1-3-4-5-6(2)7(8)9;/h2*6H,3-5H2,1-2H3,(H,8,9);/q;;+2/p-2
InChIKeyOWEWBRIDKRHOHE-UHFFFAOYSA-L
MW349.19 g/mol
LogP3.77
Rot. Bonds8

About bis(2-methylhexanethioate);nickel(2+)

bis(2-methylhexanethioate);nickel(2+) (PubChem CID 21499168) has the molecular formula C14H26NiO2S2 and a molecular weight of 349.19 g/mol. Its IUPAC name is bis(2-methylhexanethioate);nickel(2+).

Molecular Properties

Compound Namebis(2-methylhexanethioate);nickel(2+)
PubChem CID21499168
Molecular FormulaC14H26NiO2S2
Molecular Weight349.19 g/mol
Exact Mass348.07
IUPAC Namebis(2-methylhexanethioate);nickel(2+)
SMILESCCCCC(C)C(=O)[S-].CCCCC(C)C(=O)[S-].[Ni+2]
InChIInChI=1S/2C7H14OS.Ni/c2*1-3-4-5-6(2)7(8)9;/h2*6H,3-5H2,1-2H3,(H,8,9);/q;;+2/p-2
InChIKeyOWEWBRIDKRHOHE-UHFFFAOYSA-L
XLogP3.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylhexanethioate);nickel(2+)?
The IUPAC name of bis(2-methylhexanethioate);nickel(2+) (CID 21499168) is bis(2-methylhexanethioate);nickel(2+).
What is the SMILES notation for bis(2-methylhexanethioate);nickel(2+)?
The canonical SMILES for bis(2-methylhexanethioate);nickel(2+) is CCCCC(C)C(=O)[S-].CCCCC(C)C(=O)[S-].[Ni+2].
What is the InChIKey of bis(2-methylhexanethioate);nickel(2+)?
The InChIKey is OWEWBRIDKRHOHE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H14OS.Ni/c2*1-3-4-5-6(2)7(8)9;/h2*6H,3-5H2,1-2H3,(H,8,9);/q;;+2/p-2.
What are the key properties of bis(2-methylhexanethioate);nickel(2+)?
bis(2-methylhexanethioate);nickel(2+) has a molecular weight of 349.19 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylhexanethioate);nickel(2+) is sourced from PubChem (CID 21499168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).