4-tert-butyl-2-phenothiazin-10-ylphenol

C22H21NOS — CID 135066531

IUPAC4-tert-butyl-2-phenothiazin-10-ylphenol
SMILESCC(C)(C)c1ccc(O)c(N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C22H21NOS/c1-22(2,3)15-12-13-19(24)18(14-15)23-16-8-4-6-10-20(16)25-21-11-7-5-9-17(21)23/h4-14,24H,1-3H3
InChIKeyQTNQUFLYJXUPMG-UHFFFAOYSA-N
MW347.48 g/mol
LogP6.62
Rot. Bonds1

About 4-tert-butyl-2-phenothiazin-10-ylphenol

4-tert-butyl-2-phenothiazin-10-ylphenol (PubChem CID 135066531) has the molecular formula C22H21NOS and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-tert-butyl-2-phenothiazin-10-ylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-phenothiazin-10-ylphenol
PubChem CID135066531
Molecular FormulaC22H21NOS
Molecular Weight347.48 g/mol
Exact Mass347.13
IUPAC Name4-tert-butyl-2-phenothiazin-10-ylphenol
SMILESCC(C)(C)c1ccc(O)c(N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C22H21NOS/c1-22(2,3)15-12-13-19(24)18(14-15)23-16-8-4-6-10-20(16)25-21-11-7-5-9-17(21)23/h4-14,24H,1-3H3
InChIKeyQTNQUFLYJXUPMG-UHFFFAOYSA-N
XLogP6.62
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.48
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-phenothiazin-10-ylphenol?
The IUPAC name of 4-tert-butyl-2-phenothiazin-10-ylphenol (CID 135066531) is 4-tert-butyl-2-phenothiazin-10-ylphenol.
What is the SMILES notation for 4-tert-butyl-2-phenothiazin-10-ylphenol?
The canonical SMILES for 4-tert-butyl-2-phenothiazin-10-ylphenol is CC(C)(C)c1ccc(O)c(N2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 4-tert-butyl-2-phenothiazin-10-ylphenol?
The InChIKey is QTNQUFLYJXUPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NOS/c1-22(2,3)15-12-13-19(24)18(14-15)23-16-8-4-6-10-20(16)25-21-11-7-5-9-17(21)23/h4-14,24H,1-3H3.
What are the key properties of 4-tert-butyl-2-phenothiazin-10-ylphenol?
4-tert-butyl-2-phenothiazin-10-ylphenol has a molecular weight of 347.48 g/mol, XLogP of 6.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-phenothiazin-10-ylphenol is sourced from PubChem (CID 135066531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).