nickel(2+);dithiocyanate;hexahydrate

C2H12N2NiO6S2 — CID 3084165

IUPACnickel(2+);dithiocyanate;hexahydrate
SMILESN#C[S-].N#C[S-].O.O.O.O.O.O.[Ni+2]
InChIInChI=1S/2CHNS.Ni.6H2O/c2*2-1-3;;;;;;;/h2*3H;;6*1H2/q;;+2;;;;;;/p-2
InChIKeyKRBTVGZPQCTMQI-UHFFFAOYSA-L
MW282.95 g/mol
LogP-4.92
Rot. Bonds

About nickel(2+);dithiocyanate;hexahydrate

nickel(2+);dithiocyanate;hexahydrate (PubChem CID 3084165) has the molecular formula C2H12N2NiO6S2 and a molecular weight of 282.95 g/mol. Its IUPAC name is nickel(2+);dithiocyanate;hexahydrate.

Molecular Properties

Compound Namenickel(2+);dithiocyanate;hexahydrate
PubChem CID3084165
Molecular FormulaC2H12N2NiO6S2
Molecular Weight282.95 g/mol
Exact Mass281.95
IUPAC Namenickel(2+);dithiocyanate;hexahydrate
SMILESN#C[S-].N#C[S-].O.O.O.O.O.O.[Ni+2]
InChIInChI=1S/2CHNS.Ni.6H2O/c2*2-1-3;;;;;;;/h2*3H;;6*1H2/q;;+2;;;;;;/p-2
InChIKeyKRBTVGZPQCTMQI-UHFFFAOYSA-L
XLogP-4.92
TPSA236.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.95
LogP ≤ 5-4.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);dithiocyanate;hexahydrate?
The IUPAC name of nickel(2+);dithiocyanate;hexahydrate (CID 3084165) is nickel(2+);dithiocyanate;hexahydrate.
What is the SMILES notation for nickel(2+);dithiocyanate;hexahydrate?
The canonical SMILES for nickel(2+);dithiocyanate;hexahydrate is N#C[S-].N#C[S-].O.O.O.O.O.O.[Ni+2].
What is the InChIKey of nickel(2+);dithiocyanate;hexahydrate?
The InChIKey is KRBTVGZPQCTMQI-UHFFFAOYSA-L. The full InChI is InChI=1S/2CHNS.Ni.6H2O/c2*2-1-3;;;;;;;/h2*3H;;6*1H2/q;;+2;;;;;;/p-2.
What are the key properties of nickel(2+);dithiocyanate;hexahydrate?
nickel(2+);dithiocyanate;hexahydrate has a molecular weight of 282.95 g/mol, XLogP of -4.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);dithiocyanate;hexahydrate is sourced from PubChem (CID 3084165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).