lithium;1,4,7,10-tetraoxacyclododecane;thiocyanate

C9H16LiNO4S — CID 23716349

IUPAClithium;1,4,7,10-tetraoxacyclododecane;thiocyanate
SMILESC1COCCOCCOCCO1.N#C[S-].[Li+]
InChIInChI=1S/C8H16O4.CHNS.Li/c1-2-10-5-6-12-8-7-11-4-3-9-1;2-1-3;/h1-8H2;3H;/q;;+1/p-1
InChIKeyFSAJVTCYIZDJBA-UHFFFAOYSA-M
MW241.24 g/mol
LogP-2.92
Rot. Bonds

About lithium;1,4,7,10-tetraoxacyclododecane;thiocyanate

lithium;1,4,7,10-tetraoxacyclododecane;thiocyanate (PubChem CID 23716349) has the molecular formula C9H16LiNO4S and a molecular weight of 241.24 g/mol. Its IUPAC name is lithium;1,4,7,10-tetraoxacyclododecane;thiocyanate.

Molecular Properties

Compound Namelithium;1,4,7,10-tetraoxacyclododecane;thiocyanate
PubChem CID23716349
Molecular FormulaC9H16LiNO4S
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Namelithium;1,4,7,10-tetraoxacyclododecane;thiocyanate
SMILESC1COCCOCCOCCO1.N#C[S-].[Li+]
InChIInChI=1S/C8H16O4.CHNS.Li/c1-2-10-5-6-12-8-7-11-4-3-9-1;2-1-3;/h1-8H2;3H;/q;;+1/p-1
InChIKeyFSAJVTCYIZDJBA-UHFFFAOYSA-M
XLogP-2.92
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-2.92
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 lithium;1,4,7,10-tetraoxacyclododecane;thiocyanate?
The IUPAC name of lithium;1,4,7,10-tetraoxacyclododecane;thiocyanate (CID 23716349) is lithium;1,4,7,10-tetraoxacyclododecane;thiocyanate.
What is the SMILES notation for lithium;1,4,7,10-tetraoxacyclododecane;thiocyanate?
The canonical SMILES for lithium;1,4,7,10-tetraoxacyclododecane;thiocyanate is C1COCCOCCOCCO1.N#C[S-].[Li+].
What is the InChIKey of lithium;1,4,7,10-tetraoxacyclododecane;thiocyanate?
The InChIKey is FSAJVTCYIZDJBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O4.CHNS.Li/c1-2-10-5-6-12-8-7-11-4-3-9-1;2-1-3;/h1-8H2;3H;/q;;+1/p-1.
What are the key properties of lithium;1,4,7,10-tetraoxacyclododecane;thiocyanate?
lithium;1,4,7,10-tetraoxacyclododecane;thiocyanate has a molecular weight of 241.24 g/mol, XLogP of -2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1,4,7,10-tetraoxacyclododecane;thiocyanate is sourced from PubChem (CID 23716349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).