1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone

C20H12Br3NO2S — CID 3078038

IUPAC1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone
SMILESO=C(COc1c(Br)cc(Br)cc1Br)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H12Br3NO2S/c21-12-9-13(22)20(14(23)10-12)26-11-19(25)24-15-5-1-3-7-17(15)27-18-8-4-2-6-16(18)24/h1-10H,11H2
InChIKeyUSEVHDSTHVJRQX-UHFFFAOYSA-N
MW570.10 g/mol
LogP7.18
Rot. Bonds3

About 1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone

1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone (PubChem CID 3078038) has the molecular formula C20H12Br3NO2S and a molecular weight of 570.10 g/mol. Its IUPAC name is 1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone.

Molecular Properties

Compound Name1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone
PubChem CID3078038
Molecular FormulaC20H12Br3NO2S
Molecular Weight570.10 g/mol
Exact Mass566.81
IUPAC Name1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone
SMILESO=C(COc1c(Br)cc(Br)cc1Br)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H12Br3NO2S/c21-12-9-13(22)20(14(23)10-12)26-11-19(25)24-15-5-1-3-7-17(15)27-18-8-4-2-6-16(18)24/h1-10H,11H2
InChIKeyUSEVHDSTHVJRQX-UHFFFAOYSA-N
XLogP7.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.10
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 607829
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CID 4614316
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CID 3078037
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CID 29437266
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CID 2056602
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CID 1069886
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CID 2109336
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CID 2329644
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CID 2110683
CID 2110683
CID 2347002
CID 2347002

Frequently Asked Questions

What is the IUPAC name of 1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone?
The IUPAC name of 1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone (CID 3078038) is 1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone.
What is the SMILES notation for 1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone?
The canonical SMILES for 1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone is O=C(COc1c(Br)cc(Br)cc1Br)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone?
The InChIKey is USEVHDSTHVJRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br3NO2S/c21-12-9-13(22)20(14(23)10-12)26-11-19(25)24-15-5-1-3-7-17(15)27-18-8-4-2-6-16(18)24/h1-10H,11H2.
What are the key properties of 1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone?
1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone has a molecular weight of 570.10 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone is sourced from PubChem (CID 3078038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).