bis(3-methylsulfanylphenol);zirconium

C14H16O2S2Zr — CID 174409712

IUPACbis(3-methylsulfanylphenol);zirconium
SMILESCSc1cccc(O)c1.CSc1cccc(O)c1.[Zr]
InChIInChI=1S/2C7H8OS.Zr/c2*1-9-7-4-2-3-6(8)5-7;/h2*2-5,8H,1H3;
InChIKeyWOHVHWBPMWJNFQ-UHFFFAOYSA-N
MW371.64 g/mol
LogP4.23
Rot. Bonds2

About bis(3-methylsulfanylphenol);zirconium

bis(3-methylsulfanylphenol);zirconium (PubChem CID 174409712) has the molecular formula C14H16O2S2Zr and a molecular weight of 371.64 g/mol. Its IUPAC name is bis(3-methylsulfanylphenol);zirconium.

Molecular Properties

Compound Namebis(3-methylsulfanylphenol);zirconium
PubChem CID174409712
Molecular FormulaC14H16O2S2Zr
Molecular Weight371.64 g/mol
Exact Mass369.96
IUPAC Namebis(3-methylsulfanylphenol);zirconium
SMILESCSc1cccc(O)c1.CSc1cccc(O)c1.[Zr]
InChIInChI=1S/2C7H8OS.Zr/c2*1-9-7-4-2-3-6(8)5-7;/h2*2-5,8H,1H3;
InChIKeyWOHVHWBPMWJNFQ-UHFFFAOYSA-N
XLogP4.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.64
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-hydroxysulfanyl-3-methylsulfanylbenzene
CID 142318506
benzene-1,3-diol;bis(rutherfordium)
CID 140661178
3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenol
CID 143844914
3-(4-methylphenyl)sulfanylphenol
CID 20780501
3-[(4-hydroxyphenyl)disulfanyl]phenol
CID 162512024
1-ethyl-3-methylsulfanylbenzene
CID 14944133
1-bromo-3-methylsulfanylbenzene
CID 2735627
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
3-(2-hydroxypropylsulfanyl)phenol
CID 104590031
3-(trioxidanylsulfanyl)phenol
CID 140793190
3-(2-phenylsulfanylethylsulfanyl)phenol
CID 104590604
bis(benzene-1,3-diol);hydrate
CID 174320343

Frequently Asked Questions

What is the IUPAC name of bis(3-methylsulfanylphenol);zirconium?
The IUPAC name of bis(3-methylsulfanylphenol);zirconium (CID 174409712) is bis(3-methylsulfanylphenol);zirconium.
What is the SMILES notation for bis(3-methylsulfanylphenol);zirconium?
The canonical SMILES for bis(3-methylsulfanylphenol);zirconium is CSc1cccc(O)c1.CSc1cccc(O)c1.[Zr].
What is the InChIKey of bis(3-methylsulfanylphenol);zirconium?
The InChIKey is WOHVHWBPMWJNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8OS.Zr/c2*1-9-7-4-2-3-6(8)5-7;/h2*2-5,8H,1H3;.
What are the key properties of bis(3-methylsulfanylphenol);zirconium?
bis(3-methylsulfanylphenol);zirconium has a molecular weight of 371.64 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylsulfanylphenol);zirconium is sourced from PubChem (CID 174409712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).