tetrakis(thietan-3-ol);zirconium

C12H24O4S4Zr — CID 140598106

IUPACtetrakis(thietan-3-ol);zirconium
SMILESOC1CSC1.OC1CSC1.OC1CSC1.OC1CSC1.[Zr]
InChIInChI=1S/4C3H6OS.Zr/c4*4-3-1-5-2-3;/h4*3-4H,1-2H2;
InChIKeyPBGAOZNWUZTBDG-UHFFFAOYSA-N
MW451.81 g/mol
LogP0.37
Rot. Bonds

About tetrakis(thietan-3-ol);zirconium

tetrakis(thietan-3-ol);zirconium (PubChem CID 140598106) has the molecular formula C12H24O4S4Zr and a molecular weight of 451.81 g/mol. Its IUPAC name is tetrakis(thietan-3-ol);zirconium.

Molecular Properties

Compound Nametetrakis(thietan-3-ol);zirconium
PubChem CID140598106
Molecular FormulaC12H24O4S4Zr
Molecular Weight451.81 g/mol
Exact Mass449.96
IUPAC Nametetrakis(thietan-3-ol);zirconium
SMILESOC1CSC1.OC1CSC1.OC1CSC1.OC1CSC1.[Zr]
InChIInChI=1S/4C3H6OS.Zr/c4*4-3-1-5-2-3;/h4*3-4H,1-2H2;
InChIKeyPBGAOZNWUZTBDG-UHFFFAOYSA-N
XLogP0.37
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.81
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tetrakis(thietan-3-ol);zirconium?
The IUPAC name of tetrakis(thietan-3-ol);zirconium (CID 140598106) is tetrakis(thietan-3-ol);zirconium.
What is the SMILES notation for tetrakis(thietan-3-ol);zirconium?
The canonical SMILES for tetrakis(thietan-3-ol);zirconium is OC1CSC1.OC1CSC1.OC1CSC1.OC1CSC1.[Zr].
What is the InChIKey of tetrakis(thietan-3-ol);zirconium?
The InChIKey is PBGAOZNWUZTBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C3H6OS.Zr/c4*4-3-1-5-2-3;/h4*3-4H,1-2H2;.
What are the key properties of tetrakis(thietan-3-ol);zirconium?
tetrakis(thietan-3-ol);zirconium has a molecular weight of 451.81 g/mol, XLogP of 0.37, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(thietan-3-ol);zirconium is sourced from PubChem (CID 140598106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).