2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol

C20H17Br2NOS — CID 69012309

IUPAC2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol
SMILESCc1ccc(Sc2ccccc2CNc2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C20H17Br2NOS/c1-13-6-8-16(9-7-13)25-19-5-3-2-4-14(19)12-23-15-10-17(21)20(24)18(22)11-15/h2-11,23-24H,12H2,1H3
InChIKeyMHTZOBBQOIRSIK-UHFFFAOYSA-N
MW479.24 g/mol
LogP6.99
Rot. Bonds5

About 2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol

2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol (PubChem CID 69012309) has the molecular formula C20H17Br2NOS and a molecular weight of 479.24 g/mol. Its IUPAC name is 2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol
PubChem CID69012309
Molecular FormulaC20H17Br2NOS
Molecular Weight479.24 g/mol
Exact Mass476.94
IUPAC Name2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol
SMILESCc1ccc(Sc2ccccc2CNc2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C20H17Br2NOS/c1-13-6-8-16(9-7-13)25-19-5-3-2-4-14(19)12-23-15-10-17(21)20(24)18(22)11-15/h2-11,23-24H,12H2,1H3
InChIKeyMHTZOBBQOIRSIK-UHFFFAOYSA-N
XLogP6.99
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.24
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol?
The IUPAC name of 2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol (CID 69012309) is 2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol?
The canonical SMILES for 2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol is Cc1ccc(Sc2ccccc2CNc2cc(Br)c(O)c(Br)c2)cc1.
What is the InChIKey of 2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol?
The InChIKey is MHTZOBBQOIRSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2NOS/c1-13-6-8-16(9-7-13)25-19-5-3-2-4-14(19)12-23-15-10-17(21)20(24)18(22)11-15/h2-11,23-24H,12H2,1H3.
What are the key properties of 2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol?
2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol has a molecular weight of 479.24 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol is sourced from PubChem (CID 69012309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).