bis(1,3-dithiolane);hydroxymethanone;nickel

C7H13NiO2S4- — CID 88787775

IUPACbis(1,3-dithiolane);hydroxymethanone;nickel
SMILESC1CSCS1.C1CSCS1.O=[C-]O.[Ni]
InChIInChI=1S/2C3H6S2.CHO2.Ni/c2*1-2-5-3-4-1;2-1-3;/h2*1-3H2;(H,2,3);/q;;-1;
InChIKeyFCNXAXFEFLWGOT-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.46
Rot. Bonds

About bis(1,3-dithiolane);hydroxymethanone;nickel

bis(1,3-dithiolane);hydroxymethanone;nickel (PubChem CID 88787775) has the molecular formula C7H13NiO2S4- and a molecular weight of 316.14 g/mol. Its IUPAC name is bis(1,3-dithiolane);hydroxymethanone;nickel.

Molecular Properties

Compound Namebis(1,3-dithiolane);hydroxymethanone;nickel
PubChem CID88787775
Molecular FormulaC7H13NiO2S4-
Molecular Weight316.14 g/mol
Exact Mass314.92
IUPAC Namebis(1,3-dithiolane);hydroxymethanone;nickel
SMILESC1CSCS1.C1CSCS1.O=[C-]O.[Ni]
InChIInChI=1S/2C3H6S2.CHO2.Ni/c2*1-2-5-3-4-1;2-1-3;/h2*1-3H2;(H,2,3);/q;;-1;
InChIKeyFCNXAXFEFLWGOT-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(1,3-dithiolane);hydroxymethanone;nickel?
The IUPAC name of bis(1,3-dithiolane);hydroxymethanone;nickel (CID 88787775) is bis(1,3-dithiolane);hydroxymethanone;nickel.
What is the SMILES notation for bis(1,3-dithiolane);hydroxymethanone;nickel?
The canonical SMILES for bis(1,3-dithiolane);hydroxymethanone;nickel is C1CSCS1.C1CSCS1.O=[C-]O.[Ni].
What is the InChIKey of bis(1,3-dithiolane);hydroxymethanone;nickel?
The InChIKey is FCNXAXFEFLWGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6S2.CHO2.Ni/c2*1-2-5-3-4-1;2-1-3;/h2*1-3H2;(H,2,3);/q;;-1;.
What are the key properties of bis(1,3-dithiolane);hydroxymethanone;nickel?
bis(1,3-dithiolane);hydroxymethanone;nickel has a molecular weight of 316.14 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dithiolane);hydroxymethanone;nickel is sourced from PubChem (CID 88787775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).