1-(8-acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone

C16H8Cl4O3S — CID 19906729

IUPAC1-(8-acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone
SMILESCC(=O)c1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(C(C)=O)c1Cl)O2
InChIInChI=1S/C16H8Cl4O3S/c1-5(21)11-7(17)3-9-15(13(11)19)24-16-10(23-9)4-8(18)12(6(2)22)14(16)20/h3-4H,1-2H3
InChIKeyGFBDQQZZSHFOQB-UHFFFAOYSA-N
MW422.12 g/mol
LogP6.96
Rot. Bonds2

About 1-(8-acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone

1-(8-acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone (PubChem CID 19906729) has the molecular formula C16H8Cl4O3S and a molecular weight of 422.12 g/mol. Its IUPAC name is 1-(8-acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone.

Molecular Properties

Compound Name1-(8-acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone
PubChem CID19906729
Molecular FormulaC16H8Cl4O3S
Molecular Weight422.12 g/mol
Exact Mass419.89
IUPAC Name1-(8-acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone
SMILESCC(=O)c1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(C(C)=O)c1Cl)O2
InChIInChI=1S/C16H8Cl4O3S/c1-5(21)11-7(17)3-9-15(13(11)19)24-16-10(23-9)4-8(18)12(6(2)22)14(16)20/h3-4H,1-2H3
InChIKeyGFBDQQZZSHFOQB-UHFFFAOYSA-N
XLogP6.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.12
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(8-acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone?
The IUPAC name of 1-(8-acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone (CID 19906729) is 1-(8-acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone.
What is the SMILES notation for 1-(8-acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone?
The canonical SMILES for 1-(8-acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone is CC(=O)c1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(C(C)=O)c1Cl)O2.
What is the InChIKey of 1-(8-acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone?
The InChIKey is GFBDQQZZSHFOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl4O3S/c1-5(21)11-7(17)3-9-15(13(11)19)24-16-10(23-9)4-8(18)12(6(2)22)14(16)20/h3-4H,1-2H3.
What are the key properties of 1-(8-acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone?
1-(8-acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone has a molecular weight of 422.12 g/mol, XLogP of 6.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone is sourced from PubChem (CID 19906729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).