3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfanylphenol

C12H4Cl6O2S — CID 5134881

IUPAC3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfanylphenol
SMILESOc1c(Cl)cc(Cl)c(Cl)c1Sc1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C12H4Cl6O2S/c13-3-1-5(15)9(19)11(7(3)17)21-12-8(18)4(14)2-6(16)10(12)20/h1-2,19-20H
InChIKeyFLBPYLKSSDOEOO-UHFFFAOYSA-N
MW424.95 g/mol
LogP7.17
Rot. Bonds2

About 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfanylphenol

3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfanylphenol (PubChem CID 5134881) has the molecular formula C12H4Cl6O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfanylphenol.

Molecular Properties

Compound Name3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfanylphenol
PubChem CID5134881
Molecular FormulaC12H4Cl6O2S
Molecular Weight424.95 g/mol
Exact Mass421.81
IUPAC Name3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfanylphenol
SMILESOc1c(Cl)cc(Cl)c(Cl)c1Sc1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C12H4Cl6O2S/c13-3-1-5(15)9(19)11(7(3)17)21-12-8(18)4(14)2-6(16)10(12)20/h1-2,19-20H
InChIKeyFLBPYLKSSDOEOO-UHFFFAOYSA-N
XLogP7.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfanylphenol?
The IUPAC name of 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfanylphenol (CID 5134881) is 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfanylphenol.
What is the SMILES notation for 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfanylphenol?
The canonical SMILES for 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfanylphenol is Oc1c(Cl)cc(Cl)c(Cl)c1Sc1c(O)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfanylphenol?
The InChIKey is FLBPYLKSSDOEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl6O2S/c13-3-1-5(15)9(19)11(7(3)17)21-12-8(18)4(14)2-6(16)10(12)20/h1-2,19-20H.
What are the key properties of 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfanylphenol?
3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfanylphenol has a molecular weight of 424.95 g/mol, XLogP of 7.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfanylphenol is sourced from PubChem (CID 5134881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).