1-[(2-butylsulfanylphenyl)diazenyl]naphthalen-2-ol

C20H20N2OS — CID 136863844

IUPAC1-[(2-butylsulfanylphenyl)diazenyl]naphthalen-2-ol
SMILESCCCCSc1ccccc1/N=N/c1c(O)ccc2ccccc12
InChIInChI=1S/C20H20N2OS/c1-2-3-14-24-19-11-7-6-10-17(19)21-22-20-16-9-5-4-8-15(16)12-13-18(20)23/h4-13,23H,2-3,14H2,1H3/b22-21+
InChIKeyPTFXKBZYXIAKKG-QURGRASLSA-N
MW336.46 g/mol
LogP6.85
Rot. Bonds6

About 1-[(2-butylsulfanylphenyl)diazenyl]naphthalen-2-ol

1-[(2-butylsulfanylphenyl)diazenyl]naphthalen-2-ol (PubChem CID 136863844) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[(2-butylsulfanylphenyl)diazenyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(2-butylsulfanylphenyl)diazenyl]naphthalen-2-ol
PubChem CID136863844
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name1-[(2-butylsulfanylphenyl)diazenyl]naphthalen-2-ol
SMILESCCCCSc1ccccc1/N=N/c1c(O)ccc2ccccc12
InChIInChI=1S/C20H20N2OS/c1-2-3-14-24-19-11-7-6-10-17(19)21-22-20-16-9-5-4-8-15(16)12-13-18(20)23/h4-13,23H,2-3,14H2,1H3/b22-21+
InChIKeyPTFXKBZYXIAKKG-QURGRASLSA-N
XLogP6.85
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-butylsulfanylphenyl)diazenyl]naphthalen-2-ol?
The IUPAC name of 1-[(2-butylsulfanylphenyl)diazenyl]naphthalen-2-ol (CID 136863844) is 1-[(2-butylsulfanylphenyl)diazenyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(2-butylsulfanylphenyl)diazenyl]naphthalen-2-ol?
The canonical SMILES for 1-[(2-butylsulfanylphenyl)diazenyl]naphthalen-2-ol is CCCCSc1ccccc1/N=N/c1c(O)ccc2ccccc12.
What is the InChIKey of 1-[(2-butylsulfanylphenyl)diazenyl]naphthalen-2-ol?
The InChIKey is PTFXKBZYXIAKKG-QURGRASLSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-2-3-14-24-19-11-7-6-10-17(19)21-22-20-16-9-5-4-8-15(16)12-13-18(20)23/h4-13,23H,2-3,14H2,1H3/b22-21+.
What are the key properties of 1-[(2-butylsulfanylphenyl)diazenyl]naphthalen-2-ol?
1-[(2-butylsulfanylphenyl)diazenyl]naphthalen-2-ol has a molecular weight of 336.46 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butylsulfanylphenyl)diazenyl]naphthalen-2-ol is sourced from PubChem (CID 136863844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).