2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide

C13H8Br3NO2S — CID 69154947

IUPAC2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide
SMILESCN1c2ccc(Br)cc2S(=O)(=O)c2cc(Br)c(Br)cc21
InChIInChI=1S/C13H8Br3NO2S/c1-17-10-3-2-7(14)4-12(10)20(18,19)13-6-9(16)8(15)5-11(13)17/h2-6H,1H3
InChIKeyHZYFPECGVCCXBY-UHFFFAOYSA-N
MW481.99 g/mol
LogP4.89
Rot. Bonds

About 2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide

2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide (PubChem CID 69154947) has the molecular formula C13H8Br3NO2S and a molecular weight of 481.99 g/mol. Its IUPAC name is 2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide.

Molecular Properties

Compound Name2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide
PubChem CID69154947
Molecular FormulaC13H8Br3NO2S
Molecular Weight481.99 g/mol
Exact Mass478.78
IUPAC Name2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide
SMILESCN1c2ccc(Br)cc2S(=O)(=O)c2cc(Br)c(Br)cc21
InChIInChI=1S/C13H8Br3NO2S/c1-17-10-3-2-7(14)4-12(10)20(18,19)13-6-9(16)8(15)5-11(13)17/h2-6H,1H3
InChIKeyHZYFPECGVCCXBY-UHFFFAOYSA-N
XLogP4.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide?
The IUPAC name of 2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide (CID 69154947) is 2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide.
What is the SMILES notation for 2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide?
The canonical SMILES for 2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide is CN1c2ccc(Br)cc2S(=O)(=O)c2cc(Br)c(Br)cc21.
What is the InChIKey of 2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide?
The InChIKey is HZYFPECGVCCXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br3NO2S/c1-17-10-3-2-7(14)4-12(10)20(18,19)13-6-9(16)8(15)5-11(13)17/h2-6H,1H3.
What are the key properties of 2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide?
2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide has a molecular weight of 481.99 g/mol, XLogP of 4.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide is sourced from PubChem (CID 69154947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).