fluorotitanium(3+) pentaisothiocyanate

C5FN5S5Ti-2 — CID 23236533

IUPACfluorotitanium(3+) pentaisothiocyanate
SMILESF[Ti+3].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/5CNS.FH.Ti/c5*2-1-3;;/h;;;;;1H;/q5*-1;;+4/p-1
InChIKeyOPRAQKHFSKDJTA-UHFFFAOYSA-M
MW357.29 g/mol
LogP3.71
Rot. Bonds

About fluorotitanium(3+) pentaisothiocyanate

fluorotitanium(3+) pentaisothiocyanate (PubChem CID 23236533) has the molecular formula C5FN5S5Ti-2 and a molecular weight of 357.29 g/mol. Its IUPAC name is fluorotitanium(3+) pentaisothiocyanate.

Molecular Properties

Compound Namefluorotitanium(3+) pentaisothiocyanate
PubChem CID23236533
Molecular FormulaC5FN5S5Ti-2
Molecular Weight357.29 g/mol
Exact Mass356.82
IUPAC Namefluorotitanium(3+) pentaisothiocyanate
SMILESF[Ti+3].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/5CNS.FH.Ti/c5*2-1-3;;/h;;;;;1H;/q5*-1;;+4/p-1
InChIKeyOPRAQKHFSKDJTA-UHFFFAOYSA-M
XLogP3.71
TPSA111.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze fluorotitanium(3+) pentaisothiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of fluorotitanium(3+) pentaisothiocyanate?
The IUPAC name of fluorotitanium(3+) pentaisothiocyanate (CID 23236533) is fluorotitanium(3+) pentaisothiocyanate.
What is the SMILES notation for fluorotitanium(3+) pentaisothiocyanate?
The canonical SMILES for fluorotitanium(3+) pentaisothiocyanate is F[Ti+3].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.
What is the InChIKey of fluorotitanium(3+) pentaisothiocyanate?
The InChIKey is OPRAQKHFSKDJTA-UHFFFAOYSA-M. The full InChI is InChI=1S/5CNS.FH.Ti/c5*2-1-3;;/h;;;;;1H;/q5*-1;;+4/p-1.
What are the key properties of fluorotitanium(3+) pentaisothiocyanate?
fluorotitanium(3+) pentaisothiocyanate has a molecular weight of 357.29 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluorotitanium(3+) pentaisothiocyanate is sourced from PubChem (CID 23236533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).