4-butylsulfanyl-2-methanimidoyl-6-naphthalen-1-ylphenol

C21H21NOS — CID 144894508

IUPAC4-butylsulfanyl-2-methanimidoyl-6-naphthalen-1-ylphenol
SMILES[H]/N=C/c1cc(SCCCC)cc(-c2cccc3ccccc23)c1O
InChIInChI=1S/C21H21NOS/c1-2-3-11-24-17-12-16(14-22)21(23)20(13-17)19-10-6-8-15-7-4-5-9-18(15)19/h4-10,12-14,22-23H,2-3,11H2,1H3/b22-14+
InChIKeyWXVSCWQWDRIQNV-HYARGMPZSA-N
MW335.47 g/mol
LogP6.10
Rot. Bonds6

About 4-butylsulfanyl-2-methanimidoyl-6-naphthalen-1-ylphenol

4-butylsulfanyl-2-methanimidoyl-6-naphthalen-1-ylphenol (PubChem CID 144894508) has the molecular formula C21H21NOS and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-butylsulfanyl-2-methanimidoyl-6-naphthalen-1-ylphenol.

Molecular Properties

Compound Name4-butylsulfanyl-2-methanimidoyl-6-naphthalen-1-ylphenol
PubChem CID144894508
Molecular FormulaC21H21NOS
Molecular Weight335.47 g/mol
Exact Mass335.13
IUPAC Name4-butylsulfanyl-2-methanimidoyl-6-naphthalen-1-ylphenol
SMILES[H]/N=C/c1cc(SCCCC)cc(-c2cccc3ccccc23)c1O
InChIInChI=1S/C21H21NOS/c1-2-3-11-24-17-12-16(14-22)21(23)20(13-17)19-10-6-8-15-7-4-5-9-18(15)19/h4-10,12-14,22-23H,2-3,11H2,1H3/b22-14+
InChIKeyWXVSCWQWDRIQNV-HYARGMPZSA-N
XLogP6.10
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.47
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-2-methanimidoyl-6-naphthalen-1-ylphenol?
The IUPAC name of 4-butylsulfanyl-2-methanimidoyl-6-naphthalen-1-ylphenol (CID 144894508) is 4-butylsulfanyl-2-methanimidoyl-6-naphthalen-1-ylphenol.
What is the SMILES notation for 4-butylsulfanyl-2-methanimidoyl-6-naphthalen-1-ylphenol?
The canonical SMILES for 4-butylsulfanyl-2-methanimidoyl-6-naphthalen-1-ylphenol is [H]/N=C/c1cc(SCCCC)cc(-c2cccc3ccccc23)c1O.
What is the InChIKey of 4-butylsulfanyl-2-methanimidoyl-6-naphthalen-1-ylphenol?
The InChIKey is WXVSCWQWDRIQNV-HYARGMPZSA-N. The full InChI is InChI=1S/C21H21NOS/c1-2-3-11-24-17-12-16(14-22)21(23)20(13-17)19-10-6-8-15-7-4-5-9-18(15)19/h4-10,12-14,22-23H,2-3,11H2,1H3/b22-14+.
What are the key properties of 4-butylsulfanyl-2-methanimidoyl-6-naphthalen-1-ylphenol?
4-butylsulfanyl-2-methanimidoyl-6-naphthalen-1-ylphenol has a molecular weight of 335.47 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-2-methanimidoyl-6-naphthalen-1-ylphenol is sourced from PubChem (CID 144894508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).