2-[(2-amino-4-sulfanylphenyl)diazenyl]-6-tert-butyl-4-methylphenol

C17H21N3OS — CID 137196770

IUPAC2-[(2-amino-4-sulfanylphenyl)diazenyl]-6-tert-butyl-4-methylphenol
SMILESCc1cc(/N=N/c2ccc(S)cc2N)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H21N3OS/c1-10-7-12(17(2,3)4)16(21)15(8-10)20-19-14-6-5-11(22)9-13(14)18/h5-9,21-22H,18H2,1-4H3/b20-19+
InChIKeyBDXFMFSYRRCAIL-FMQUCBEESA-N
MW315.44 g/mol
LogP5.28
Rot. Bonds2

About 2-[(2-amino-4-sulfanylphenyl)diazenyl]-6-tert-butyl-4-methylphenol

2-[(2-amino-4-sulfanylphenyl)diazenyl]-6-tert-butyl-4-methylphenol (PubChem CID 137196770) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-[(2-amino-4-sulfanylphenyl)diazenyl]-6-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-[(2-amino-4-sulfanylphenyl)diazenyl]-6-tert-butyl-4-methylphenol
PubChem CID137196770
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-[(2-amino-4-sulfanylphenyl)diazenyl]-6-tert-butyl-4-methylphenol
SMILESCc1cc(/N=N/c2ccc(S)cc2N)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H21N3OS/c1-10-7-12(17(2,3)4)16(21)15(8-10)20-19-14-6-5-11(22)9-13(14)18/h5-9,21-22H,18H2,1-4H3/b20-19+
InChIKeyBDXFMFSYRRCAIL-FMQUCBEESA-N
XLogP5.28
TPSA70.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.44
LogP ≤ 55.28
H-Bond Donors ≤ 53
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol
CID 88528140
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
2-tert-butyl-4-methyl-6-(propylideneamino)phenol
CID 23578577
2-tert-butyl-4,6-dimethylphenol
CID 87814182
3-[3-[(2-aminophenyl)diazenyl]-5-tert-butyl-4-hydroxyphenyl]propanal
CID 145144376
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;sulfane
CID 174925209

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-sulfanylphenyl)diazenyl]-6-tert-butyl-4-methylphenol?
The IUPAC name of 2-[(2-amino-4-sulfanylphenyl)diazenyl]-6-tert-butyl-4-methylphenol (CID 137196770) is 2-[(2-amino-4-sulfanylphenyl)diazenyl]-6-tert-butyl-4-methylphenol.
What is the SMILES notation for 2-[(2-amino-4-sulfanylphenyl)diazenyl]-6-tert-butyl-4-methylphenol?
The canonical SMILES for 2-[(2-amino-4-sulfanylphenyl)diazenyl]-6-tert-butyl-4-methylphenol is Cc1cc(/N=N/c2ccc(S)cc2N)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[(2-amino-4-sulfanylphenyl)diazenyl]-6-tert-butyl-4-methylphenol?
The InChIKey is BDXFMFSYRRCAIL-FMQUCBEESA-N. The full InChI is InChI=1S/C17H21N3OS/c1-10-7-12(17(2,3)4)16(21)15(8-10)20-19-14-6-5-11(22)9-13(14)18/h5-9,21-22H,18H2,1-4H3/b20-19+.
What are the key properties of 2-[(2-amino-4-sulfanylphenyl)diazenyl]-6-tert-butyl-4-methylphenol?
2-[(2-amino-4-sulfanylphenyl)diazenyl]-6-tert-butyl-4-methylphenol has a molecular weight of 315.44 g/mol, XLogP of 5.28, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-sulfanylphenyl)diazenyl]-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 137196770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).