lanthanum(3+);trithiocyanate;heptahydrate

C3H14LaN3O7S3 — CID 6431943

IUPAClanthanum(3+);trithiocyanate;heptahydrate
SMILESN#C[S-].N#C[S-].N#C[S-].O.O.O.O.O.O.O.[La+3]
InChIInChI=1S/3CHNS.La.7H2O/c3*2-1-3;;;;;;;;/h3*3H;;7*1H2/q;;;+3;;;;;;;/p-3
InChIKeyBHEQUSAGSDLVRF-UHFFFAOYSA-K
MW439.27 g/mol
LogP-5.73
Rot. Bonds

About lanthanum(3+);trithiocyanate;heptahydrate

lanthanum(3+);trithiocyanate;heptahydrate (PubChem CID 6431943) has the molecular formula C3H14LaN3O7S3 and a molecular weight of 439.27 g/mol. Its IUPAC name is lanthanum(3+);trithiocyanate;heptahydrate.

Molecular Properties

Compound Namelanthanum(3+);trithiocyanate;heptahydrate
PubChem CID6431943
Molecular FormulaC3H14LaN3O7S3
Molecular Weight439.27 g/mol
Exact Mass438.91
IUPAC Namelanthanum(3+);trithiocyanate;heptahydrate
SMILESN#C[S-].N#C[S-].N#C[S-].O.O.O.O.O.O.O.[La+3]
InChIInChI=1S/3CHNS.La.7H2O/c3*2-1-3;;;;;;;;/h3*3H;;7*1H2/q;;;+3;;;;;;;/p-3
InChIKeyBHEQUSAGSDLVRF-UHFFFAOYSA-K
XLogP-5.73
TPSA291.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 5-5.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 lanthanum(3+);trithiocyanate;heptahydrate?
The IUPAC name of lanthanum(3+);trithiocyanate;heptahydrate (CID 6431943) is lanthanum(3+);trithiocyanate;heptahydrate.
What is the SMILES notation for lanthanum(3+);trithiocyanate;heptahydrate?
The canonical SMILES for lanthanum(3+);trithiocyanate;heptahydrate is N#C[S-].N#C[S-].N#C[S-].O.O.O.O.O.O.O.[La+3].
What is the InChIKey of lanthanum(3+);trithiocyanate;heptahydrate?
The InChIKey is BHEQUSAGSDLVRF-UHFFFAOYSA-K. The full InChI is InChI=1S/3CHNS.La.7H2O/c3*2-1-3;;;;;;;;/h3*3H;;7*1H2/q;;;+3;;;;;;;/p-3.
What are the key properties of lanthanum(3+);trithiocyanate;heptahydrate?
lanthanum(3+);trithiocyanate;heptahydrate has a molecular weight of 439.27 g/mol, XLogP of -5.73, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lanthanum(3+);trithiocyanate;heptahydrate is sourced from PubChem (CID 6431943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).