magnesium;diisothiocyanate;tetrahydrate

C2H8MgN2O4S2 — CID 172682678

IUPACmagnesium;diisothiocyanate;tetrahydrate
SMILESO.O.O.O.[Mg+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2CNS.Mg.4H2O/c2*2-1-3;;;;;/h;;;4*1H2/q2*-1;+2;;;;
InChIKeyCAMIDIIKYRJTQJ-UHFFFAOYSA-N
MW212.53 g/mol
LogP-2.36
Rot. Bonds

About magnesium;diisothiocyanate;tetrahydrate

magnesium;diisothiocyanate;tetrahydrate (PubChem CID 172682678) has the molecular formula C2H8MgN2O4S2 and a molecular weight of 212.53 g/mol. Its IUPAC name is magnesium;diisothiocyanate;tetrahydrate.

Molecular Properties

Compound Namemagnesium;diisothiocyanate;tetrahydrate
PubChem CID172682678
Molecular FormulaC2H8MgN2O4S2
Molecular Weight212.53 g/mol
Exact Mass211.98
IUPAC Namemagnesium;diisothiocyanate;tetrahydrate
SMILESO.O.O.O.[Mg+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2CNS.Mg.4H2O/c2*2-1-3;;;;;/h;;;4*1H2/q2*-1;+2;;;;
InChIKeyCAMIDIIKYRJTQJ-UHFFFAOYSA-N
XLogP-2.36
TPSA170.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.53
LogP ≤ 5-2.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;diisothiocyanate;tetrahydrate?
The IUPAC name of magnesium;diisothiocyanate;tetrahydrate (CID 172682678) is magnesium;diisothiocyanate;tetrahydrate.
What is the SMILES notation for magnesium;diisothiocyanate;tetrahydrate?
The canonical SMILES for magnesium;diisothiocyanate;tetrahydrate is O.O.O.O.[Mg+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of magnesium;diisothiocyanate;tetrahydrate?
The InChIKey is CAMIDIIKYRJTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2CNS.Mg.4H2O/c2*2-1-3;;;;;/h;;;4*1H2/q2*-1;+2;;;;.
What are the key properties of magnesium;diisothiocyanate;tetrahydrate?
magnesium;diisothiocyanate;tetrahydrate has a molecular weight of 212.53 g/mol, XLogP of -2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;diisothiocyanate;tetrahydrate is sourced from PubChem (CID 172682678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).