calcium;dithiocyanate;tetrahydrate

C2H8CaN2O4S2 — CID 57352182

IUPACcalcium;dithiocyanate;tetrahydrate
SMILESN#C[S-].N#C[S-].O.O.O.O.[Ca+2]
InChIInChI=1S/2CHNS.Ca.4H2O/c2*2-1-3;;;;;/h2*3H;;4*1H2/q;;+2;;;;/p-2
InChIKeyHOQNOUSJUGLELS-UHFFFAOYSA-L
MW228.31 g/mol
LogP-3.65
Rot. Bonds

About calcium;dithiocyanate;tetrahydrate

calcium;dithiocyanate;tetrahydrate (PubChem CID 57352182) has the molecular formula C2H8CaN2O4S2 and a molecular weight of 228.31 g/mol. Its IUPAC name is calcium;dithiocyanate;tetrahydrate.

Molecular Properties

Compound Namecalcium;dithiocyanate;tetrahydrate
PubChem CID57352182
Molecular FormulaC2H8CaN2O4S2
Molecular Weight228.31 g/mol
Exact Mass227.96
IUPAC Namecalcium;dithiocyanate;tetrahydrate
SMILESN#C[S-].N#C[S-].O.O.O.O.[Ca+2]
InChIInChI=1S/2CHNS.Ca.4H2O/c2*2-1-3;;;;;/h2*3H;;4*1H2/q;;+2;;;;/p-2
InChIKeyHOQNOUSJUGLELS-UHFFFAOYSA-L
XLogP-3.65
TPSA173.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 5-3.65
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 calcium;dithiocyanate;tetrahydrate?
The IUPAC name of calcium;dithiocyanate;tetrahydrate (CID 57352182) is calcium;dithiocyanate;tetrahydrate.
What is the SMILES notation for calcium;dithiocyanate;tetrahydrate?
The canonical SMILES for calcium;dithiocyanate;tetrahydrate is N#C[S-].N#C[S-].O.O.O.O.[Ca+2].
What is the InChIKey of calcium;dithiocyanate;tetrahydrate?
The InChIKey is HOQNOUSJUGLELS-UHFFFAOYSA-L. The full InChI is InChI=1S/2CHNS.Ca.4H2O/c2*2-1-3;;;;;/h2*3H;;4*1H2/q;;+2;;;;/p-2.
What are the key properties of calcium;dithiocyanate;tetrahydrate?
calcium;dithiocyanate;tetrahydrate has a molecular weight of 228.31 g/mol, XLogP of -3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dithiocyanate;tetrahydrate is sourced from PubChem (CID 57352182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).