4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide

C23H25Cl2N3O2S — CID 162522552

IUPAC4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide
SMILESCCSc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1.O=CNc1cccnn1
InChIInChI=1S/C18H20Cl2OS.C5H5N3O/c1-4-22-13-9-16(19)15(17(20)10-13)8-12-5-6-18(21)14(7-12)11(2)3;9-4-6-5-2-1-3-7-8-5/h5-7,9-11,21H,4,8H2,1-3H3;1-4H,(H,6,8,9)
InChIKeyPIRGLBORWPVXEU-UHFFFAOYSA-N
MW478.45 g/mol
LogP6.57
Rot. Bonds7

About 4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide

4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide (PubChem CID 162522552) has the molecular formula C23H25Cl2N3O2S and a molecular weight of 478.45 g/mol. Its IUPAC name is 4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide.

Molecular Properties

Compound Name4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide
PubChem CID162522552
Molecular FormulaC23H25Cl2N3O2S
Molecular Weight478.45 g/mol
Exact Mass477.10
IUPAC Name4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide
SMILESCCSc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1.O=CNc1cccnn1
InChIInChI=1S/C18H20Cl2OS.C5H5N3O/c1-4-22-13-9-16(19)15(17(20)10-13)8-12-5-6-18(21)14(7-12)11(2)3;9-4-6-5-2-1-3-7-8-5/h5-7,9-11,21H,4,8H2,1-3H3;1-4H,(H,6,8,9)
InChIKeyPIRGLBORWPVXEU-UHFFFAOYSA-N
XLogP6.57
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide?
The IUPAC name of 4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide (CID 162522552) is 4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide.
What is the SMILES notation for 4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide?
The canonical SMILES for 4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide is CCSc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1.O=CNc1cccnn1.
What is the InChIKey of 4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide?
The InChIKey is PIRGLBORWPVXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2OS.C5H5N3O/c1-4-22-13-9-16(19)15(17(20)10-13)8-12-5-6-18(21)14(7-12)11(2)3;9-4-6-5-2-1-3-7-8-5/h5-7,9-11,21H,4,8H2,1-3H3;1-4H,(H,6,8,9).
What are the key properties of 4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide?
4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide has a molecular weight of 478.45 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide is sourced from PubChem (CID 162522552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).