3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol

C13H11Cl2NO2S — CID 18504693

IUPAC3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol
SMILESOc1cc(Cl)c(OCCSc2ccncc2)c(Cl)c1
InChIInChI=1S/C13H11Cl2NO2S/c14-11-7-9(17)8-12(15)13(11)18-5-6-19-10-1-3-16-4-2-10/h1-4,7-8,17H,5-6H2
InChIKeyVBEYDGIPGKGLHK-UHFFFAOYSA-N
MW316.21 g/mol
LogP4.27
Rot. Bonds5

About 3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol

3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol (PubChem CID 18504693) has the molecular formula C13H11Cl2NO2S and a molecular weight of 316.21 g/mol. Its IUPAC name is 3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol.

Molecular Properties

Compound Name3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol
PubChem CID18504693
Molecular FormulaC13H11Cl2NO2S
Molecular Weight316.21 g/mol
Exact Mass314.99
IUPAC Name3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol
SMILESOc1cc(Cl)c(OCCSc2ccncc2)c(Cl)c1
InChIInChI=1S/C13H11Cl2NO2S/c14-11-7-9(17)8-12(15)13(11)18-5-6-19-10-1-3-16-4-2-10/h1-4,7-8,17H,5-6H2
InChIKeyVBEYDGIPGKGLHK-UHFFFAOYSA-N
XLogP4.27
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol?
The IUPAC name of 3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol (CID 18504693) is 3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol.
What is the SMILES notation for 3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol?
The canonical SMILES for 3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol is Oc1cc(Cl)c(OCCSc2ccncc2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol?
The InChIKey is VBEYDGIPGKGLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2S/c14-11-7-9(17)8-12(15)13(11)18-5-6-19-10-1-3-16-4-2-10/h1-4,7-8,17H,5-6H2.
What are the key properties of 3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol?
3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol has a molecular weight of 316.21 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol is sourced from PubChem (CID 18504693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).