copper;isothiocyanic acid

CHCuNS — CID 87383601

IUPACcopper;isothiocyanic acid
SMILESN=C=S.[Cu]
InChIInChI=1S/CHNS.Cu/c2-1-3;/h2H;
InChIKeyZUMCHBIMKIITDF-UHFFFAOYSA-N
MW122.64 g/mol
LogP0.67
Rot. Bonds

About copper;isothiocyanic acid

copper;isothiocyanic acid (PubChem CID 87383601) has the molecular formula CHCuNS and a molecular weight of 122.64 g/mol. Its IUPAC name is copper;isothiocyanic acid.

Molecular Properties

Compound Namecopper;isothiocyanic acid
PubChem CID87383601
Molecular FormulaCHCuNS
Molecular Weight122.64 g/mol
Exact Mass121.91
IUPAC Namecopper;isothiocyanic acid
SMILESN=C=S.[Cu]
InChIInChI=1S/CHNS.Cu/c2-1-3;/h2H;
InChIKeyZUMCHBIMKIITDF-UHFFFAOYSA-N
XLogP0.67
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.64
LogP ≤ 50.67
H-Bond Donors ≤ 51
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 copper;isothiocyanic acid?
The IUPAC name of copper;isothiocyanic acid (CID 87383601) is copper;isothiocyanic acid.
What is the SMILES notation for copper;isothiocyanic acid?
The canonical SMILES for copper;isothiocyanic acid is N=C=S.[Cu].
What is the InChIKey of copper;isothiocyanic acid?
The InChIKey is ZUMCHBIMKIITDF-UHFFFAOYSA-N. The full InChI is InChI=1S/CHNS.Cu/c2-1-3;/h2H;.
What are the key properties of copper;isothiocyanic acid?
copper;isothiocyanic acid has a molecular weight of 122.64 g/mol, XLogP of 0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for copper;isothiocyanic acid is sourced from PubChem (CID 87383601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).