calcium;diisothiocyanate;tetrahydrate

C2H8CaN2O4S2 — CID 139206408

IUPACcalcium;diisothiocyanate;tetrahydrate
SMILESO.O.O.O.[Ca+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2CNS.Ca.4H2O/c2*2-1-3;;;;;/h;;;4*1H2/q2*-1;+2;;;;
InChIKeyZPEWAZNMPMPCDK-UHFFFAOYSA-N
MW228.31 g/mol
LogP-2.36
Rot. Bonds

About calcium;diisothiocyanate;tetrahydrate

calcium;diisothiocyanate;tetrahydrate (PubChem CID 139206408) has the molecular formula C2H8CaN2O4S2 and a molecular weight of 228.31 g/mol. Its IUPAC name is calcium;diisothiocyanate;tetrahydrate.

Molecular Properties

Compound Namecalcium;diisothiocyanate;tetrahydrate
PubChem CID139206408
Molecular FormulaC2H8CaN2O4S2
Molecular Weight228.31 g/mol
Exact Mass227.96
IUPAC Namecalcium;diisothiocyanate;tetrahydrate
SMILESO.O.O.O.[Ca+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2CNS.Ca.4H2O/c2*2-1-3;;;;;/h;;;4*1H2/q2*-1;+2;;;;
InChIKeyZPEWAZNMPMPCDK-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 ≤ 500228.31
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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Related Compounds

magnesium;diisothiocyanate;tetrahydrate
CID 172682678
erbium(3+) hexaisothiocyanate
CID 5250696
azanium;platinum;isothiocyanate
CID 173014927
sodium;cobalt;isothiocyanate
CID 87658497
potassium;gold(3+);diisothiocyanate
CID 158053993
fluorotitanium(3+) pentaisothiocyanate
CID 23236533
oxovanadium(2+) diisothiocyanate
CID 172695403
benzene;tin(2+);chloride;isothiocyanate
CID 171375433
cadmium(2+);thiocyanatomercury;diisothiocyanate
CID 172812009
bis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate
CID 139137950
2-azaniumylethylazanium;chloride;isothiocyanate
CID 139085470
chromium(2+);bis(propan-2-one);diisothiocyanate
CID 139137738

Frequently Asked Questions

What is the IUPAC name of calcium;diisothiocyanate;tetrahydrate?
The IUPAC name of calcium;diisothiocyanate;tetrahydrate (CID 139206408) is calcium;diisothiocyanate;tetrahydrate.
What is the SMILES notation for calcium;diisothiocyanate;tetrahydrate?
The canonical SMILES for calcium;diisothiocyanate;tetrahydrate is O.O.O.O.[Ca+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of calcium;diisothiocyanate;tetrahydrate?
The InChIKey is ZPEWAZNMPMPCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/2CNS.Ca.4H2O/c2*2-1-3;;;;;/h;;;4*1H2/q2*-1;+2;;;;.
What are the key properties of calcium;diisothiocyanate;tetrahydrate?
calcium;diisothiocyanate;tetrahydrate has a molecular weight of 228.31 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 calcium;diisothiocyanate;tetrahydrate is sourced from PubChem (CID 139206408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).