2-[(2-amino-5-benzylsulfanylphenyl)diazenyl]-4-methylphenol

C20H19N3OS — CID 137196771

IUPAC2-[(2-amino-5-benzylsulfanylphenyl)diazenyl]-4-methylphenol
SMILESCc1ccc(O)c(/N=N/c2cc(SCc3ccccc3)ccc2N)c1
InChIInChI=1S/C20H19N3OS/c1-14-7-10-20(24)19(11-14)23-22-18-12-16(8-9-17(18)21)25-13-15-5-3-2-4-6-15/h2-12,24H,13,21H2,1H3/b23-22+
InChIKeyBSSHOKPSKMCGOA-GHVJWSGMSA-N
MW349.46 g/mol
LogP5.99
Rot. Bonds5

About 2-[(2-amino-5-benzylsulfanylphenyl)diazenyl]-4-methylphenol

2-[(2-amino-5-benzylsulfanylphenyl)diazenyl]-4-methylphenol (PubChem CID 137196771) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[(2-amino-5-benzylsulfanylphenyl)diazenyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(2-amino-5-benzylsulfanylphenyl)diazenyl]-4-methylphenol
PubChem CID137196771
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name2-[(2-amino-5-benzylsulfanylphenyl)diazenyl]-4-methylphenol
SMILESCc1ccc(O)c(/N=N/c2cc(SCc3ccccc3)ccc2N)c1
InChIInChI=1S/C20H19N3OS/c1-14-7-10-20(24)19(11-14)23-22-18-12-16(8-9-17(18)21)25-13-15-5-3-2-4-6-15/h2-12,24H,13,21H2,1H3/b23-22+
InChIKeyBSSHOKPSKMCGOA-GHVJWSGMSA-N
XLogP5.99
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.46
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-benzylsulfanylphenyl)diazenyl]-4-methylphenol?
The IUPAC name of 2-[(2-amino-5-benzylsulfanylphenyl)diazenyl]-4-methylphenol (CID 137196771) is 2-[(2-amino-5-benzylsulfanylphenyl)diazenyl]-4-methylphenol.
What is the SMILES notation for 2-[(2-amino-5-benzylsulfanylphenyl)diazenyl]-4-methylphenol?
The canonical SMILES for 2-[(2-amino-5-benzylsulfanylphenyl)diazenyl]-4-methylphenol is Cc1ccc(O)c(/N=N/c2cc(SCc3ccccc3)ccc2N)c1.
What is the InChIKey of 2-[(2-amino-5-benzylsulfanylphenyl)diazenyl]-4-methylphenol?
The InChIKey is BSSHOKPSKMCGOA-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-14-7-10-20(24)19(11-14)23-22-18-12-16(8-9-17(18)21)25-13-15-5-3-2-4-6-15/h2-12,24H,13,21H2,1H3/b23-22+.
What are the key properties of 2-[(2-amino-5-benzylsulfanylphenyl)diazenyl]-4-methylphenol?
2-[(2-amino-5-benzylsulfanylphenyl)diazenyl]-4-methylphenol has a molecular weight of 349.46 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-benzylsulfanylphenyl)diazenyl]-4-methylphenol is sourced from PubChem (CID 137196771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).