dichlorozirconium;bis(4-methylsulfanylphenol)

C14H16Cl2O2S2Zr — CID 174464956

IUPACdichlorozirconium;bis(4-methylsulfanylphenol)
SMILESCSc1ccc(O)cc1.CSc1ccc(O)cc1.Cl[Zr]Cl
InChIInChI=1S/2C7H8OS.2ClH.Zr/c2*1-9-7-4-2-6(8)3-5-7;;;/h2*2-5,8H,1H3;2*1H;/q;;;;+2/p-2
InChIKeyABJBUKKQTRBGHE-UHFFFAOYSA-L
MW442.54 g/mol
LogP5.60
Rot. Bonds2

About dichlorozirconium;bis(4-methylsulfanylphenol)

dichlorozirconium;bis(4-methylsulfanylphenol) (PubChem CID 174464956) has the molecular formula C14H16Cl2O2S2Zr and a molecular weight of 442.54 g/mol. Its IUPAC name is dichlorozirconium;bis(4-methylsulfanylphenol).

Molecular Properties

Compound Namedichlorozirconium;bis(4-methylsulfanylphenol)
PubChem CID174464956
Molecular FormulaC14H16Cl2O2S2Zr
Molecular Weight442.54 g/mol
Exact Mass439.90
IUPAC Namedichlorozirconium;bis(4-methylsulfanylphenol)
SMILESCSc1ccc(O)cc1.CSc1ccc(O)cc1.Cl[Zr]Cl
InChIInChI=1S/2C7H8OS.2ClH.Zr/c2*1-9-7-4-2-6(8)3-5-7;;;/h2*2-5,8H,1H3;2*1H;/q;;;;+2/p-2
InChIKeyABJBUKKQTRBGHE-UHFFFAOYSA-L
XLogP5.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze dichlorozirconium;bis(4-methylsulfanylphenol) 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 dichlorozirconium;bis(4-methylsulfanylphenol)?
The IUPAC name of dichlorozirconium;bis(4-methylsulfanylphenol) (CID 174464956) is dichlorozirconium;bis(4-methylsulfanylphenol).
What is the SMILES notation for dichlorozirconium;bis(4-methylsulfanylphenol)?
The canonical SMILES for dichlorozirconium;bis(4-methylsulfanylphenol) is CSc1ccc(O)cc1.CSc1ccc(O)cc1.Cl[Zr]Cl.
What is the InChIKey of dichlorozirconium;bis(4-methylsulfanylphenol)?
The InChIKey is ABJBUKKQTRBGHE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8OS.2ClH.Zr/c2*1-9-7-4-2-6(8)3-5-7;;;/h2*2-5,8H,1H3;2*1H;/q;;;;+2/p-2.
What are the key properties of dichlorozirconium;bis(4-methylsulfanylphenol)?
dichlorozirconium;bis(4-methylsulfanylphenol) has a molecular weight of 442.54 g/mol, XLogP of 5.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium;bis(4-methylsulfanylphenol) is sourced from PubChem (CID 174464956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).